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

• ChemBase ID: 672252
• Molecular Formular: C21H27N5OS
• Molecular Mass: 397.53698
• Monoisotopic Mass: 397.19363151
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2
• InChI: InChI=1S/C21H27N5OS/c1-13-17-19(22-11-16-10-14-3-4-15(16)9-14)23-12-24-20(17)28-18(13)21(27)26-7-5-25(2)6-8-26/h3-4,12,14-16H,5-11H2,1-2H3,(H,22,23,24)/t14-,15+,16-/m1/s1
• InChIKey: KDPJHUQDDMDVFM-OWCLPIDISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.054373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.759309
• LogD (pH = 7.4): 2.5406692
• Log P: 2.569536
• Molar Refractivity: 115.8251 cm^3
• Polarizability: 42.84569 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.61
• LOG S: -4.08
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4