N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 496023
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1c(=O)[nH]cnc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1cnc[nH]c1=O)C)CC
• InChI: InChI=1S/C14H19N5O2/c1-4-10(5-2)19-12(6-9(3)18-19)17-14(21)11-7-15-8-16-13(11)20/h6-8,10H,4-5H2,1-3H3,(H,17,21)(H,15,16,20)
• InChIKey: FXECCBILFPPFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.150738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93006253
• LogD (pH = 7.4): 0.9239403
• Log P: 0.9307113
• 摩尔折射率: 90.1744 cm^3
• 极化性: 29.441723 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: 0.39
• LOG S: -1.65
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5