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

• ChemBase ID: 539289
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)N1CCCCC1
• InChI: InChI=1S/C21H26N4OS/c1-13-17-19(22-11-16-10-14-5-6-15(16)9-14)23-12-24-20(17)27-18(13)21(26)25-7-3-2-4-8-25/h5-6,12,14-16H,2-4,7-11H2,1H3,(H,22,23,24)/t14-,15+,16-/m1/s1
• InChIKey: DKWJEYRYEKCXNV-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-(piperidine-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-(piperidine-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-(1-piperidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.054508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.571242
• LogD (pH = 7.4): 3.5727632
• Log P: 3.5727825
• Molar Refractivity: 111.917 cm^3
• Polarizability: 41.317444 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.08
• LOG S: -5.68
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4