N,5-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 533702
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(C(=O)N(Cc2cnc(nc2)NC)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1cnc(nc1)NC)C
• InChI: InChI=1S/C15H22N6O/c1-5-6-21-11(2)13(9-19-21)14(22)20(4)10-12-7-17-15(16-3)18-8-12/h7-9H,5-6,10H2,1-4H3,(H,16,17,18)
• InChIKey: XUFZRLSSHHKJBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-propylpyrazole-4-carboxamide
• 别名: N,5-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72881365
• LogD (pH = 7.4): 0.7304954
• Log P: 0.73051685
• 摩尔折射率: 99.6722 cm^3
• 极化性: 31.671118 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.35
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6