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编号: 427688
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 19.054771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.044772
• LogD (pH = 7.4): 4.046296
• Log P: 4.0463157
• 摩尔折射率: 113.6486 cm^3
• 极化性: 42.04348 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5