N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 613464
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: n1c(n(nc1C)CCNC(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C16H17N7O/c1-11-21-12(2)23(22-11)7-6-18-16(24)14-9-19-15(20-10-14)13-4-3-5-17-8-13/h3-5,8-10H,6-7H2,1-2H3,(H,18,24)
• InChIKey: KDOOQTPZHGYTNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38793734
• LogD (pH = 7.4): 0.39706987
• Log P: 0.3971884
• 摩尔折射率: 111.1832 cm^3
• 极化性: 33.503372 Å^3
• 极化表面积: 98.48 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: 1
• Log P: -0.38
• LOG S: -2.54
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5