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

• ChemBase编号: 343686
• 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)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2
• InChI: InChI=1S/C22H25N5O2S/c1-14-18-20(23-10-8-15-12-25-17-7-4-3-6-16(15)17)26-13-27-22(18)30-19(14)21(28)24-9-5-11-29-2/h3-4,6-7,12-13,25H,5,8-11H2,1-2H3,(H,24,28)(H,23,26,27)
• InChIKey: CPZKFPDSEUGXAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.628165
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2039535
• LogD (pH = 7.4): 3.205496
• Log P: 3.2055156
• 摩尔折射率: 121.6857 cm^3
• 极化性: 46.258133 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: 3.73
• LOG S: -6.24
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 8