N-[(2-methoxyphenyl)methyl]-6-(2-methylpropyl)-2-oxo-N-propyl-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 580906
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(CC(C)C)[nH]c(=O)n1)Cc1ccccc1OC
• InChI: InChI=1S/C20H27N3O3/c1-5-10-23(13-15-8-6-7-9-18(15)26-4)19(24)17-12-16(11-14(2)3)21-20(25)22-17/h6-9,12,14H,5,10-11,13H2,1-4H3,(H,21,22,25)
• InChIKey: KULNUUNMJDQKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-6-(2-methylpropyl)-2-oxo-N-propyl-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-6-(2-methylpropyl)-2-oxo-N-propyl-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-N-(2-methoxybenzyl)-2-oxo-N-propyl-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.627784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1119587
• LogD (pH = 7.4): 3.1097176
• Log P: 3.1119874
• 摩尔折射率: 102.8069 cm^3
• 极化性: 38.95927 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.98
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8