N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 788860
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C14H19N5O2/c1-9(2)19-8-11(7-16-19)14(21)15-5-4-12-17-10(3)6-13(20)18-12/h6-9H,4-5H2,1-3H3,(H,15,21)(H,17,18,20)
• InChIKey: LZPZKOCHPBWYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.247004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11995353
• LogD (pH = 7.4): -0.12529422
• Log P: -0.11986427
• 摩尔折射率: 91.413 cm^3
• 极化性: 29.324966 Å^3
• 极化表面积: 88.38 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: 2
• Log P: 0.02
• LOG S: -2.64
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5