N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 852866
• 分子式: C23H25N5OS
• 平均质量: 419.5425
• 单一同位素质量: 419.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccn1)ncn2)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C23H25N5OS/c1-14-19-21(25-9-7-18-4-2-3-8-24-18)27-13-28-23(19)30-20(14)22(29)26-12-17-11-15-5-6-16(17)10-15/h2-6,8,13,15-17H,7,9-12H2,1H3,(H,26,29)(H,25,27,28)/t15-,16+,17-/m1/s1
• InChIKey: SMHZOBDWZFXATR-IXDOHACOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-methyl-4-{[2-(2-pyridinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0749228
• LogD (pH = 7.4): 3.3197067
• Log P: 3.3240256
• 摩尔折射率: 121.5112 cm^3
• 极化性: 45.139492 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 3.79
• LOG S: -6.73
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7