N-ethyl-4-(ethylamino)-5-methyl-N-(2-methylprop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 748769
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)N(CC(=C)C)CC
• InChI: InChI=1S/C16H22N4OS/c1-6-17-14-12-11(5)13(22-15(12)19-9-18-14)16(21)20(7-2)8-10(3)4/h9H,3,6-8H2,1-2,4-5H3,(H,17,18,19)
• InChIKey: FHYCTFFUCGJNAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(ethylamino)-5-methyl-N-(2-methylprop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-ethyl-4-(ethylamino)-5-methyl-N-(2-methylprop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-ethyl-4-(ethylamino)-5-methyl-N-(2-methyl-2-propen-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.50463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.990983
• LogD (pH = 7.4): 2.9925187
• Log P: 2.9925382
• 摩尔折射率: 93.1613 cm^3
• 极化性: 34.29578 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.64
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3