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

• ChemBase编号: 427533
• 分子式: C15H15N7O3
• 平均质量: 341.3247
• 单一同位素质量: 341.12363738
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1nc(n[nH]1)c1ccncc1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2[nH]nc(n2)c2ccncc2)n(c(=O)n1C)C
• InChI: InChI=1S/C15H15N7O3/c1-21-10(7-12(23)22(2)15(21)25)14(24)17-8-11-18-13(20-19-11)9-3-5-16-6-4-9/h3-7H,8H2,1-2H3,(H,17,24)(H,18,19,20)
• InChIKey: FFQDMNROYFKQOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.763501
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4486976
• LogD (pH = 7.4): -0.5962448
• Log P: -0.4452347
• 摩尔折射率: 99.8422 cm^3
• 极化性: 33.114998 Å^3
• 极化表面积: 124.18 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: 6
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.79
• 极化表面积: 127.56 Å^2
• 可自由旋转的化学键: 4