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

• ChemBase编号: 562411
• 分子式: C27H27N5OS
• 平均质量: 469.60118
• 单一同位素质量: 469.19363151
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C27H27N5OS/c1-16-23-25(29-13-20-12-17-8-9-18(20)11-17)30-15-31-26(23)34-24(16)27(33)32(2)14-19-5-3-7-22-21(19)6-4-10-28-22/h3-10,15,17-18,20H,11-14H2,1-2H3,(H,29,30,31)/t17-,18+,20-/m1/s1
• InChIKey: FNXFFGFTCRYSFM-WSTZPKSXSA-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-(quinolin-5-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}-N,5-dimethyl-N-(quinolin-5-ylmethyl)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-(5-quinolinylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.054432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.584921
• LogD (pH = 7.4): 4.604292
• Log P: 4.604544
• 摩尔折射率: 138.3089 cm^3
• 极化性: 52.731663 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 4.96
• LOG S: -6.5
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6