N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 507787
• 分子式: C18H16N4O5
• 平均质量: 368.34344
• 单一同位素质量: 368.11206963
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H16N4O5/c1-26-13-6-2-3-7-14(13)27-17-11(5-4-8-19-17)9-20-15(23)12-10-21-18(25)22-16(12)24/h2-8,10H,9H2,1H3,(H,20,23)(H2,21,22,24,25)
• InChIKey: RJRBCLKXURIMJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.974665
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.59235907
• LogD (pH = 7.4): 0.5812778
• Log P: 0.5925597
• 摩尔折射率: 94.2357 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