N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 606281
• 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(=O)[nH]c1)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H18N4O4/c1-11-5-3-6-12(2)15(11)27-18-13(7-4-8-20-18)9-21-16(24)14-10-22-19(26)23-17(14)25/h3-8,10H,9H2,1-2H3,(H,21,24)(H2,22,23,25,26)
• InChIKey: JYGHRFAXGGLYFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.974673
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.776865
• LogD (pH = 7.4): 1.7657919
• Log P: 1.7770737
• 摩尔折射率: 97.8549 cm^3
• 极化性: 37.03712 Å^3
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.85
• 极化表面积: 116.94 Å^2
• 可自由旋转的化学键: 5