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

• ChemBase编号: 692802
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)NCCc1ccncc1
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C17H19N5OS/c1-3-19-15-13-11(2)14(24-17(13)22-10-21-15)16(23)20-9-6-12-4-7-18-8-5-12/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,20,23)(H,19,21,22)
• InChIKey: WRBWXAGUXKTYMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.626126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1150286
• LogD (pH = 7.4): 2.2311487
• Log P: 2.232905
• 摩尔折射率: 97.282 cm^3
• 极化性: 35.872166 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: 2.4
• LOG S: -4.88
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4