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

• ChemBase编号: 380968
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)N1CCCCCC1
• InChI: InChI=1S/C22H28N4OS/c1-14-18-20(23-12-17-11-15-6-7-16(17)10-15)24-13-25-21(18)28-19(14)22(27)26-8-4-2-3-5-9-26/h6-7,13,15-17H,2-5,8-12H2,1H3,(H,23,24,25)/t15-,16+,17-/m1/s1
• InChIKey: BZMCBHAWAXAPQF-IXDOHACOSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepane-1-carbonyl)-N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-(azepane-1-carbonyl)-N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: 6-(1-azepanylcarbonyl)-N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.054508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0158105
• LogD (pH = 7.4): 4.0173316
• Log P: 4.017351
• 摩尔折射率: 116.518 cm^3
• 极化性: 43.157345 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.95
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4