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

• ChemBase编号: 532214
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c[nH]c2c1cccc2)C)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2)C
• InChI: InChI=1S/C22H25N5O2S/c1-13(11-29-3)27-21(28)19-14(2)18-20(25-12-26-22(18)30-19)23-9-8-15-10-24-17-7-5-4-6-16(15)17/h4-7,10,12-13,24H,8-9,11H2,1-3H3,(H,27,28)(H,23,25,26)
• InChIKey: BCNHGEOSXOPKQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.707691
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.5605726
• LogD (pH = 7.4): 3.5621114
• Log P: 3.562131
• 摩尔折射率: 121.2391 cm^3
• 极化性: 46.25814 Å^3
• 极化表面积: 91.93 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: 3
• Log P: 3.73
• LOG S: -6.13
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7