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

• ChemBase编号: 436094
• 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)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2)CC
• InChI: InChI=1S/C23H27N5O2S/c1-4-16(12-30-3)28-22(29)20-14(2)19-21(26-13-27-23(19)31-20)24-10-9-15-11-25-18-8-6-5-7-17(15)18/h5-8,11,13,16,25H,4,9-10,12H2,1-3H3,(H,28,29)(H,24,26,27)
• InChIKey: BJYZOEUPGZWSTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.703979
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.083095
• LogD (pH = 7.4): 4.084634
• Log P: 4.0846534
• 摩尔折射率: 125.7631 cm^3
• 极化性: 48.099937 Å^3
• 极化表面积: 91.93 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: 4
• 质子供体: 3
• Log P: 4.26
• LOG S: -6.1
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7