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

• ChemBase编号: 736602
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: c1(n(cnn1)CCC)Cn1c(c2cnc(nc2)N2CCCC2)ncc1
• Canonical SMILES: CCCn1cnnc1Cn1ccnc1c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C17H22N8/c1-2-6-25-13-21-22-15(25)12-24-9-5-18-16(24)14-10-19-17(20-11-14)23-7-3-4-8-23/h5,9-11,13H,2-4,6-8,12H2,1H3
• InChIKey: ICNYKLAIGDZTMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7969446
• LogD (pH = 7.4): 1.1847186
• Log P: 1.1940634
• 摩尔折射率: 108.8709 cm^3
• 极化性: 36.140327 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.13
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6