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

• ChemBase编号: 757598
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: n1(c(nnc1C1CCN(c2ncccn2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncccn1)Cn1ccnc1C
• InChI: InChI=1S/C18H24N8/c1-3-26-16(13-25-12-9-19-14(25)2)22-23-17(26)15-5-10-24(11-6-15)18-20-7-4-8-21-18/h4,7-9,12,15H,3,5-6,10-11,13H2,1-2H3
• InChIKey: QAVHWBRUOUNOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine
• 别名: 2-(4-{4-ethyl-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): -0.2512609
• LogD (pH = 7.4): 0.53446466
• Log P: 0.75680494
• 摩尔折射率: 102.3819 cm^3
• 极化性: 37.16205 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.89
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5