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

• ChemBase编号: 490537
• 分子式: C16H17N7O3
• 平均质量: 355.35128
• 单一同位素质量: 355.13928744
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCc1nc(n[nH]1)c1cnccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCCc2[nH]nc(n2)c2cccnc2)n(c(=O)n1C)C
• InChI: InChI=1S/C16H17N7O3/c1-22-11(8-13(24)23(2)16(22)26)15(25)18-7-5-12-19-14(21-20-12)10-4-3-6-17-9-10/h3-4,6,8-9H,5,7H2,1-2H3,(H,18,25)(H,19,20,21)
• InChIKey: HNUFJNWHVMDRDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9853463
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2626441
• LogD (pH = 7.4): -0.3516891
• Log P: -0.2544543
• 摩尔折射率: 104.5416 cm^3
• 极化性: 34.94612 Å^3
• 极化表面积: 124.18 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: 6
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.05
• 极化表面积: 127.56 Å^2
• 可自由旋转的化学键: 5