5-methyl-4-[(pyridin-2-ylmethyl)amino]-N-[2-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 442423
• 分子式: C20H19N5OS2
• 平均质量: 409.52776
• 单一同位素质量: 409.10310225
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)NCCc1sccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccccn1)NCCc1cccs1
• InChI: InChI=1S/C20H19N5OS2/c1-13-16-18(23-11-14-5-2-3-8-21-14)24-12-25-20(16)28-17(13)19(26)22-9-7-15-6-4-10-27-15/h2-6,8,10,12H,7,9,11H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: OSCMNJPXZQTSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(pyridin-2-ylmethyl)amino]-N-[2-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-[(pyridin-2-ylmethyl)amino]-N-[2-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-4-[(2-pyridinylmethyl)amino]-N-[2-(2-thienyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.618674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.590672
• LogD (pH = 7.4): 3.5948696
• Log P: 3.5949235
• 摩尔折射率: 113.6241 cm^3
• 极化性: 42.28338 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -6.33
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7