N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 863902
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C18H19N5O2/c1-12(2)16-20-10-14(18(25)22-16)17(24)21-9-13-5-3-4-6-15(13)23-8-7-19-11-23/h3-8,10-12H,9H2,1-2H3,(H,21,24)(H,20,22,25)
• InChIKey: MFKTVMMLICVYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-2-isopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-2-isopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.954491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75109917
• LogD (pH = 7.4): 1.1830789
• Log P: 1.2260523
• 摩尔折射率: 103.9053 cm^3
• 极化性: 36.160316 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: 0.64
• LOG S: -2.21
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5