N-(3-hydroxy-2,2-dimethylpropyl)-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 730771
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c[nH]c2c1cccc2)C)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2)(C)C
• InChI: InChI=1S/C23H27N5O2S/c1-14-18-20(24-9-8-15-10-25-17-7-5-4-6-16(15)17)27-13-28-22(18)31-19(14)21(30)26-11-23(2,3)12-29/h4-7,10,13,25,29H,8-9,11-12H2,1-3H3,(H,26,30)(H,24,27,28)
• InChIKey: SPECBEKEDZFRHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.493301
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.5325024
• LogD (pH = 7.4): 3.5340445
• Log P: 3.5340643
• 摩尔折射率: 125.6938 cm^3
• 极化性: 48.0271 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 3.92
• LOG S: -5.94
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 8