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

• ChemBase编号: 832887
• 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)N(CC(C)C)C
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C15H22N4OS/c1-6-16-13-11-10(4)12(21-14(11)18-8-17-13)15(20)19(5)7-9(2)3/h8-9H,6-7H2,1-5H3,(H,16,17,18)
• InChIKey: WKSGPMVGLKZAQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.505207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9038613
• LogD (pH = 7.4): 2.9054027
• Log P: 2.9054224
• 摩尔折射率: 88.7122 cm^3
• 极化性: 32.701008 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.74
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2