2-(pyridin-2-yl)-5-{1-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 474063
• 分子式: C17H16N8
• 平均质量: 332.36254
• 单一同位素质量: 332.14979255
• SMILES: c1(n(ccn1)CCCn1ncnc1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1ncc(cn1)c1nccn1CCCn1cncn1
• InChI: InChI=1S/C17H16N8/c1-2-5-19-15(4-1)16-21-10-14(11-22-16)17-20-6-9-24(17)7-3-8-25-13-18-12-23-25/h1-2,4-6,9-13H,3,7-8H2
• InChIKey: BAQTYMBBNPBSMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-5-{1-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(pyridin-2-yl)-5-{1-[3-(1,2,4-triazol-1-yl)propyl]imidazol-2-yl}pyrimidine
• 别名: 2-pyridin-2-yl-5-{1-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.75181973
• LogD (pH = 7.4): 1.1284591
• Log P: 1.1370376
• 摩尔折射率: 125.5895 cm^3
• 极化性: 35.898693 Å^3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.9
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6