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

• ChemBase编号: 576288
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c[nH]c2c1cccc2)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2)C
• InChI: InChI=1S/C22H25N5OS/c1-13(2)10-25-21(28)19-14(3)18-20(26-12-27-22(18)29-19)23-9-8-15-11-24-17-7-5-4-6-16(15)17/h4-7,11-13,24H,8-10H2,1-3H3,(H,25,28)(H,23,26,27)
• InChIKey: GIWFRTDEWZOIQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.625789
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.4352727
• LogD (pH = 7.4): 4.436815
• Log P: 4.436835
• 摩尔折射率: 119.521 cm^3
• 极化性: 45.570488 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 4.82
• LOG S: -6.58
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6