N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 381024
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCn1c(C)cc(nc1=O)C)C)C
• InChI: InChI=1S/C17H25N5O2/c1-11(2)8-14-10-15(21(5)20-14)16(23)18-6-7-22-13(4)9-12(3)19-17(22)24/h9-11H,6-8H2,1-5H3,(H,18,23)
• InChIKey: MEWYZWRRUTURMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4249735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8227216
• LogD (pH = 7.4): 0.8228085
• Log P: 0.82280964
• 摩尔折射率: 105.4841 cm^3
• 极化性: 34.749012 Å^3
• 极化表面积: 79.59 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: 1.53
• LOG S: -2.93
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6