N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 758896
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(Cc1c(OCC(C)C)cccc1)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C)C
• InChI: InChI=1S/C17H21N3O4/c1-11(2)10-24-14-7-5-4-6-12(14)9-20(3)16(22)13-8-15(21)19-17(23)18-13/h4-8,11H,9-10H2,1-3H3,(H2,18,19,21,23)
• InChIKey: UQVSAKURJHYLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-(2-isobutoxybenzyl)-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.8137455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2236414
• LogD (pH = 7.4): 1.2076048
• Log P: 1.22385
• 摩尔折射率: 89.7102 cm^3
• 极化性: 33.953876 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.08
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 6