2,4-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidine-5-carboxamide

• ChemBase编号: 519582
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(C(=O)NC(Cc2ncccc2C)C)c(nc(nc1)C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C16H20N4O/c1-10-6-5-7-17-15(10)8-11(2)19-16(21)14-9-18-13(4)20-12(14)3/h5-7,9,11H,8H2,1-4H3,(H,19,21)
• InChIKey: GMDBTSCJDXWSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.7177925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3905736
• LogD (pH = 7.4): 1.5190461
• Log P: 1.5209762
• 摩尔折射率: 82.0062 cm^3
• 极化性: 30.888622 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.08
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4