2-methyl-4-(3-methyl-5-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-1H-1,2,4-triazol-1-yl)pyridine

• ChemBase编号: 492797
• 分子式: C16H15N7
• 平均质量: 305.3372
• 单一同位素质量: 305.13889352
• SMILES: c1(c2n3c(nc2C)nccc3)n(nc(n1)C)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C16H15N7/c1-10-9-13(5-7-17-10)23-15(20-12(3)21-23)14-11(2)19-16-18-6-4-8-22(14)16/h4-9H,1-3H3
• InChIKey: CVYPCEFVKUAYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-methyl-5-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC传统名: 2-methyl-4-(3-methyl-5-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-1,2,4-triazol-1-yl)pyridine
• 别名: 2-methyl-3-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47476444
• LogD (pH = 7.4): 0.35801417
• Log P: 1.0079199
• 摩尔折射率: 98.955 cm^3
• 极化性: 33.258064 Å^3
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.19
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 2