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

• ChemBase编号: 454354
• 分子式: C19H16F2N4O4
• 平均质量: 402.3515464
• 单一同位素质量: 402.11396145
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1)C
• Canonical SMILES: Fc1cc(ccc1F)Oc1ncccc1CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H16F2N4O4/c1-24-15(9-16(26)25(2)19(24)28)17(27)23-10-11-4-3-7-22-18(11)29-12-5-6-13(20)14(21)8-12/h3-9H,10H2,1-2H3,(H,23,27)
• InChIKey: LDFNVVKWOPPMKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.219272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5233053
• LogD (pH = 7.4): 1.523369
• Log P: 1.5233704
• 摩尔折射率: 99.2297 cm^3
• 极化性: 36.68888 Å^3
• 极化表面积: 91.84 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: 1
• Log P: 1.72
• LOG S: -3.6
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 5