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

• ChemBase编号: 763057
• 分子式: C20H21N5OS2
• 平均质量: 411.54364
• 单一同位素质量: 411.11875232
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)NCc1nccs1
• InChI: InChI=1S/C20H21N5OS2/c1-11-16-18(22-8-14-7-12-2-3-13(14)6-12)24-10-25-20(16)28-17(11)19(26)23-9-15-21-4-5-27-15/h2-5,10,12-14H,6-9H2,1H3,(H,23,26)(H,22,24,25)/t12-,13+,14-/m1/s1
• InChIKey: FSWXTPJQPOYNCW-HZSPNIEDSA-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-(1,3-thiazol-2-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-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.331126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9534185
• LogD (pH = 7.4): 2.9551506
• Log P: 2.9551728
• 摩尔折射率: 114.0263 cm^3
• 极化性: 42.08138 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: 3.51
• LOG S: -6.08
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6