N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 543190
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C15H21N5O/c1-5-6-12-8-13(20(4)19-12)15(21)16-9-14-17-10(2)7-11(3)18-14/h7-8H,5-6,9H2,1-4H3,(H,16,21)
• InChIKey: FNIQPKSGTNLTIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.160255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1415595
• LogD (pH = 7.4): 1.1419479
• Log P: 1.1419529
• 摩尔折射率: 92.604 cm^3
• 极化性: 30.36866 Å^3
• 极化表面积: 72.7 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: 0.92
• LOG S: -2.08
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5