N-[(2-methoxyphenyl)methyl]-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 714436
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)Cc1cccnc1
• InChI: InChI=1S/C19H18N4O4/c1-27-16-7-3-2-6-14(16)12-23(11-13-5-4-8-20-10-13)18(25)15-9-17(24)22-19(26)21-15/h2-10H,11-12H2,1H3,(H2,21,22,24,26)
• InChIKey: DSIIPRVCZHTGCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-(2-methoxybenzyl)-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.812544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41388753
• LogD (pH = 7.4): 0.46904728
• Log P: 0.48634756
• 摩尔折射率: 98.4217 cm^3
• 极化性: 37.123024 Å^3
• 极化表面积: 100.63 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: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.03
• 极化表面积: 108.15 Å^2
• 可自由旋转的化学键: 6