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

• ChemBase编号: 488743
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(C(=O)N(CCc2cn(nc2)C)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C15H22N6O/c1-11-13(9-16-15(18-11)19(2)3)14(22)20(4)7-6-12-8-17-21(5)10-12/h8-10H,6-7H2,1-5H3
• InChIKey: UVRCFCFBQFAQOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7058473
• LogD (pH = 7.4): 0.70690876
• Log P: 0.7069223
• 摩尔折射率: 98.8312 cm^3
• 极化性: 31.670761 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 0.43
• LOG S: -1.77
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5