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

• ChemBase编号: 409033
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H19N7O2/c1-9-13(10(2)20-16(25)19-9)15(24)18-7-5-12-21-14(23-22-12)11-4-3-6-17-8-11/h3-4,6,8-9H,5,7H2,1-2H3,(H,18,24)(H2,19,20,25)(H,21,22,23)
• InChIKey: BQTYWSKYDGBTIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.829033 Å^3
• 极化表面积: 124.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.9853387
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.6282094
• LogD (pH = 7.4): -0.7172559
• Log P: -0.6200193
• 摩尔折射率: 103.5258 cm^3

Provided by Chembridge

• 极化表面积: 124.69 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 4
• Log P: 0.4
• LOG S: -2.03