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

• ChemBase编号: 720805
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(c(c2c(s1)ncnc2NC1CC1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1sc2c(c1C)c(ncn2)NC1CC1)C)C
• InChI: InChI=1S/C16H22N4OS/c1-9(2)7-20(4)16(21)13-10(3)12-14(19-11-5-6-11)17-8-18-15(12)22-13/h8-9,11H,5-7H2,1-4H3,(H,17,18,19)
• InChIKey: VVUGIPMIXNZPCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.399603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0127203
• LogD (pH = 7.4): 3.0141606
• Log P: 3.014179
• 摩尔折射率: 91.1748 cm^3
• 极化性: 33.81593 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: 2.77
• LOG S: -4.07
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4