2-(dimethylamino)-N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 321792
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)c1c(nc(nc1)N(C)C)C)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)c1cnc(nc1C)N(C)C)C)C
• InChI: InChI=1S/C17H26N6O/c1-8-23-13(5)15(12(4)21-23)11(3)19-16(24)14-9-18-17(22(6)7)20-10(14)2/h9,11H,8H2,1-7H3,(H,19,24)
• InChIKey: XKTCBYWEDKEAMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.092688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2960417
• LogD (pH = 7.4): 1.2988634
• Log P: 1.2988995
• 摩尔折射率: 108.0881 cm^3
• 极化性: 35.185448 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.79
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5