N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 687593
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H18N4O4/c1-12-21-11-14(18(25)23-12)17(24)22-10-13-6-5-9-20-19(13)27-16-8-4-3-7-15(16)26-2/h3-9,11H,10H2,1-2H3,(H,22,24)(H,21,23,25)
• InChIKey: AAJNTXRYEQDQQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.011695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.93859124
• LogD (pH = 7.4): 0.92948395
• Log P: 0.9387667
• 摩尔折射率: 97.6161 cm^3
• 极化性: 37.374306 Å^3
• 极化表面积: 101.91 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: 6
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.23
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 6