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

• ChemBase编号: 510078
• 分子式: C14H12N6O4
• 平均质量: 328.28288
• 单一同位素质量: 328.09200289
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]c(=O)[nH]c1=O)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C14H12N6O4/c1-20(13(22)9-6-16-14(23)18-12(9)21)7-10-17-11(19-24-10)8-3-2-4-15-5-8/h2-6H,7H2,1H3,(H2,16,18,21,23)
• InChIKey: KZXCBBMGDUIQKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.973734
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.54282016
• LogD (pH = 7.4): -0.5483104
• Log P: -0.5368996
• 摩尔折射率: 91.4691 cm^3
• 极化性: 30.5276 Å^3
• 极化表面积: 130.32 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: 2
• Log P: -0.5
• LOG S: -2.48
• 极化表面积: 137.84 Å^2
• 可自由旋转的化学键: 4