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

• ChemBase编号: 760877
• 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)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2
• InChI: InChI=1S/C23H27N5O2S/c1-3-30-12-6-10-25-22(29)20-15(2)19-21(27-14-28-23(19)31-20)24-11-9-16-13-26-18-8-5-4-7-17(16)18/h4-5,7-8,13-14,26H,3,6,9-12H2,1-2H3,(H,25,29)(H,24,27,28)
• InChIKey: KITAIZOPYCQAJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypropyl)-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(3-ethoxypropyl)-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(3-ethoxypropyl)-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: 14.628165
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.5607615
• LogD (pH = 7.4): 3.562304
• Log P: 3.5623236
• 摩尔折射率: 126.4343 cm^3
• 极化性: 48.099926 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 10
• 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: -6.88
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 8