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

• ChemBase编号: 416308
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1(c(cc(n1)C)CNC(=O)c1c(nc(nc1)N(C)C)C)C
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C14H20N6O/c1-9-6-11(20(5)18-9)7-15-13(21)12-8-16-14(19(3)4)17-10(12)2/h6,8H,7H2,1-5H3,(H,15,21)
• InChIKey: PFGGPRJVQBSEKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24411803
• LogD (pH = 7.4): 0.24593309
• Log P: 0.24595633
• 摩尔折射率: 93.6485 cm^3
• 极化性: 29.757423 Å^3
• 极化表面积: 75.94 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: 1.21
• LOG S: -2.34
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4