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

• ChemBase编号: 620753
• 分子式: C24H27N5OS
• 平均质量: 433.56908
• 单一同位素质量: 433.19363151
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)CCc1ccccn1
• InChI: InChI=1S/C24H27N5OS/c1-15-20-22(26-13-18-12-16-6-7-17(18)11-16)27-14-28-23(20)31-21(15)24(30)29(2)10-8-19-5-3-4-9-25-19/h3-7,9,14,16-18H,8,10-13H2,1-2H3,(H,26,27,28)/t16-,17+,18-/m1/s1
• InChIKey: KINRNOFGNWPQGG-FGTMMUONSA-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,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]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}-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N,5-dimethyl-N-[2-(2-pyridinyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.054752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5021858
• LogD (pH = 7.4): 3.547098
• Log P: 3.5477018
• 摩尔折射率: 126.4079 cm^3
• 极化性: 47.05517 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 3.48
• LOG S: -5.7
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7