4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-butyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 427688
• Molecular Formular: C21H28N4OS
• Molecular Mass: 384.53822
• Monoisotopic Mass: 384.19838254
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)C
• InChI: InChI=1S/C21H28N4OS/c1-4-5-8-25(3)21(26)18-13(2)17-19(23-12-24-20(17)27-18)22-11-16-10-14-6-7-15(16)9-14/h6-7,12,14-16H,4-5,8-11H2,1-3H3,(H,22,23,24)/t14-,15+,16-/m1/s1
• InChIKey: XZUZXCYRLPIHDI-OWCLPIDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-butyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-butyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-butyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.054771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.044772
• LogD (pH = 7.4): 4.046296
• Log P: 4.0463157
• Molar Refractivity: 113.6486 cm^3
• Polarizability: 42.04348 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.47
• LOG S: -5.3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5