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

• ChemBase编号: 607528
• 分子式: C22H23N5OS
• 平均质量: 405.51592
• 单一同位素质量: 405.16233138
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)NCc1ccncc1
• InChI: InChI=1S/C22H23N5OS/c1-13-18-20(24-11-17-9-15-2-3-16(17)8-15)26-12-27-22(18)29-19(13)21(28)25-10-14-4-6-23-7-5-14/h2-7,12,15-17H,8-11H2,1H3,(H,25,28)(H,24,26,27)/t15-,16+,17-/m1/s1
• InChIKey: ROTBIIQARIVFPZ-IXDOHACOSA-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}-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-5-methyl-N-(4-pyridinylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.562599
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8942974
• LogD (pH = 7.4): 3.0039003
• Log P: 3.005541
• 摩尔折射率: 117.334 cm^3
• 极化性: 43.372097 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -5.98
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6