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

• ChemBase编号: 378683
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)c2sc3c(c2C)c(NC[C@H]2C[C@H]4C[C@@H]2C=C4)ncn3)C)ccc1OC
• InChI: InChI=1S/C27H32N4O3S/c1-16-23-25(28-14-20-12-18-5-7-19(20)11-18)29-15-30-26(23)35-24(16)27(32)31(2)10-9-17-6-8-21(33-3)22(13-17)34-4/h5-8,13,15,18-20H,9-12,14H2,1-4H3,(H,28,29,30)/t18-,19+,20-/m1/s1
• InChIKey: VYXOIDQPZNLNPS-HSALFYBXSA-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-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylthieno[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-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.054756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.418665
• LogD (pH = 7.4): 4.420189
• Log P: 4.4202085
• 摩尔折射率: 142.069 cm^3
• 极化性: 52.99536 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.47
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7