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

• ChemBase编号: 421937
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: COc1cc(CCNc2ncnc3c2c(C)c(s3)C(=O)NC[C@H]2C[C@H]3C[C@@H]2C=C3)ccc1OC
• InChI: InChI=1S/C26H30N4O3S/c1-15-22-24(27-9-8-16-5-7-20(32-2)21(12-16)33-3)29-14-30-26(22)34-23(15)25(31)28-13-19-11-17-4-6-18(19)10-17/h4-7,12,14,17-19H,8-11,13H2,1-3H3,(H,28,31)(H,27,29,30)/t17-,18+,19-/m1/s1
• InChIKey: NWOHWGSIEPBIHP-CEXWTWQISA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626466
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.19497
• LogD (pH = 7.4): 4.196512
• Log P: 4.1965322
• 摩尔折射率: 137.1723 cm^3
• 极化性: 51.080547 Å^3
• 极化表面积: 85.37 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: 2
• Log P: 4.95
• LOG S: -7.0
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7