4-{[2-(1H-indol-3-yl)ethyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 472797
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c[nH]c2c1cccc2)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2)C)C
• InChI: InChI=1S/C23H27N5OS/c1-14(2)12-28(4)23(29)20-15(3)19-21(26-13-27-22(19)30-20)24-10-9-16-11-25-18-8-6-5-7-17(16)18/h5-8,11,13-14,25H,9-10,12H2,1-4H3,(H,24,26,27)
• InChIKey: OKSWWVCMYOVTRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1H-indol-3-yl)ethyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(1H-indol-3-yl)ethyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(1H-indol-3-yl)ethyl]amino}-N-isobutyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.156372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.6589684
• LogD (pH = 7.4): 4.6604915
• Log P: 4.6605105
• 摩尔折射率: 124.4177 cm^3
• 极化性: 47.4141 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 4.51
• LOG S: -6.19
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6