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

• ChemBase编号: 829977
• 分子式: C19H17FN4O4
• 平均质量: 384.3610832
• 单一同位素质量: 384.12338326
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1c(Oc2c(F)cccc2)nccc1)C
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H17FN4O4/c1-23-14(10-16(25)24(2)19(23)27)17(26)22-11-12-6-5-9-21-18(12)28-15-8-4-3-7-13(15)20/h3-10H,11H2,1-2H3,(H,22,26)
• InChIKey: NATSBPNEMDCQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)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: 13.818868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3806137
• LogD (pH = 7.4): 1.3806676
• Log P: 1.3806684
• 摩尔折射率: 99.0133 cm^3
• 极化性: 36.91789 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: 1.35
• LOG S: -3.15
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 5