4-(cyclopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 865486
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(c(c2c(s1)ncnc2NC1CC1)C)C(=O)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)c1sc2c(c1C)c(ncn2)NC1CC1)C
• InChI: InChI=1S/C20H22N4O2S/c1-11-16-18(24-14-7-8-14)21-10-22-20(16)27-17(11)19(25)23-12(2)13-5-4-6-15(9-13)26-3/h4-6,9-10,12,14H,7-8H2,1-3H3,(H,23,25)(H,21,22,24)/t12-/m1/s1
• InChIKey: ZXEWKGHZGXJCNA-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(cyclopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(cyclopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.69353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5281045
• LogD (pH = 7.4): 3.529558
• Log P: 3.5295765
• 摩尔折射率: 108.0285 cm^3
• 极化性: 40.398594 Å^3
• 极化表面积: 76.14 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: 3.82
• LOG S: -5.35
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5