5-methyl-4-[(pyridin-2-ylmethyl)amino]-N-[1-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 751531
• 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)NC(c1sccc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccccn1)NC(c1cccs1)C
• InChI: InChI=1S/C20H19N5OS2/c1-12-16-18(22-10-14-6-3-4-8-21-14)23-11-24-20(16)28-17(12)19(26)25-13(2)15-7-5-9-27-15/h3-9,11,13H,10H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: UXVDHAWAHLNGTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(pyridin-2-ylmethyl)amino]-N-[1-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-[(pyridin-2-ylmethyl)amino]-N-[1-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-4-[(2-pyridinylmethyl)amino]-N-[1-(2-thienyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.568601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7185917
• LogD (pH = 7.4): 3.7227836
• Log P: 3.7228372
• 摩尔折射率: 113.1775 cm^3
• 极化性: 42.282955 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -6.15
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6