N-[(2-chlorophenyl)methyl]-6-(2-methylpropyl)-2-oxo-N-(propan-2-yl)-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 534436
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N(Cc1c(Cl)cccc1)C(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N(C(C)C)Cc1ccccc1Cl)C
• InChI: InChI=1S/C19H24ClN3O2/c1-12(2)9-15-10-17(22-19(25)21-15)18(24)23(13(3)4)11-14-7-5-6-8-16(14)20/h5-8,10,12-13H,9,11H2,1-4H3,(H,21,22,25)
• InChIKey: AFVGPSAAOJSSPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-6-(2-methylpropyl)-2-oxo-N-(propan-2-yl)-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-isopropyl-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: N-(2-chlorobenzyl)-6-isobutyl-N-isopropyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 101.0433 cm^3
• 极化性: 38.3157 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.627776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7677271
• LogD (pH = 7.4): 3.7654862
• Log P: 3.767756

Provided by Chembridge

• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.5