N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 417501
• 分子式: C18H16N4O5
• 平均质量: 368.34344
• 单一同位素质量: 368.11206963
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H16N4O5/c1-26-13-6-2-3-7-14(13)27-17-11(5-4-8-19-17)10-20-16(24)12-9-15(23)22-18(25)21-12/h2-9H,10H2,1H3,(H,20,24)(H2,21,22,23,25)
• InChIKey: FYKLBBVWBKPQDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.81817
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6326799
• LogD (pH = 7.4): 0.6168587
• Log P: 0.6329431
• 摩尔折射率: 95.4667 cm^3
• 极化性: 36.065887 Å^3
• 极化表面积: 118.65 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: 3
• Log P: -1.06
• LOG S: -2.29
• 极化表面积: 126.17 Å^2
• 可自由旋转的化学键: 6