N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 338171
• Molecular Formular: C27H31N5O2S
• Molecular Mass: 489.63234
• Monoisotopic Mass: 489.21984626
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2
• InChI: InChI=1S/C27H31N5O2S/c1-17-23-25(28-15-20-14-18-3-4-19(20)13-18)29-16-30-26(23)35-24(17)27(33)32-11-9-31(10-12-32)21-5-7-22(34-2)8-6-21/h3-8,16,18-20H,9-15H2,1-2H3,(H,28,29,30)/t18-,19+,20-/m1/s1
• InChIKey: SGSYNIFPAPJQJJ-HSALFYBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-{[4-(4-methoxyphenyl)-1-piperazinyl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.05437
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.288282
• LogD (pH = 7.4): 4.3027973
• Log P: 4.302985
• Molar Refractivity: 142.7868 cm^3
• Polarizability: 52.72864 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.25
• LOG S: -6.85
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5