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

• ChemBase编号: 347230
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(c2ncccn2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ncccn1)Cn1ccnc1C
• InChI: InChI=1S/C17H22N8/c1-13-18-8-10-24(13)12-15-21-22-16(23(15)2)14-5-3-9-25(11-14)17-19-6-4-7-20-17/h4,6-8,10,14H,3,5,9,11-12H2,1-2H3
• InChIKey: FQBYEXBTWDUGPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.45201096
• LogD (pH = 7.4): 0.33356565
• Log P: 0.55590445
• 摩尔折射率: 97.4793 cm^3
• 极化性: 35.325645 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.38
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4