N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 545050
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H17N5O/c1-7-5-12(16-10(4)15-7)13(19)14-6-11-8(2)17-18-9(11)3/h5H,6H2,1-4H3,(H,14,19)(H,17,18)
• InChIKey: MPHLALCDWGGKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.956702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5431159
• LogD (pH = 7.4): 0.5460197
• Log P: 0.5460569
• 摩尔折射率: 73.5825 cm^3
• 极化性: 26.700312 Å^3

Provided by Chembridge

• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.19