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

• ChemBase编号: 729966
• 分子式: C15H14N6O4
• 平均质量: 342.30946
• 单一同位素质量: 342.10765296
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1nc(no1)c1ncccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2onc(n2)c2ccccn2)n(c(=O)n1C)C
• InChI: InChI=1S/C15H14N6O4/c1-20-10(7-12(22)21(2)15(20)24)14(23)17-8-11-18-13(19-25-11)9-5-3-4-6-16-9/h3-7H,8H2,1-2H3,(H,17,23)
• InChIKey: CJAOJTXJAKRVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.5144
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09794547
• LogD (pH = 7.4): 0.09794256
• Log P: 0.097945616
• 摩尔折射率: 97.2248 cm^3
• 极化性: 32.357693 Å^3
• 极化表面积: 121.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.09
• 极化表面积: 124.91 Å^2
• 可自由旋转的化学键: 4