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

• ChemBase编号: 655454
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)NCCC(C)C
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)NCCC(C)C
• InChI: InChI=1S/C15H22N4OS/c1-5-16-13-11-10(4)12(21-15(11)19-8-18-13)14(20)17-7-6-9(2)3/h8-9H,5-7H2,1-4H3,(H,17,20)(H,16,18,19)
• InChIKey: PYUMJQOAMWNWOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.630584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0467796
• LogD (pH = 7.4): 3.0483413
• Log P: 3.0483613
• 摩尔折射率: 88.4935 cm^3
• 极化性: 32.700977 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 3.79
• LOG S: -4.8
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3