2-methyl-4-(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: 443784
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(c2nc(ncc2)C)CCC1)C
• Canonical SMILES: Cc1nccc(n1)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H24N8/c1-13-19-7-6-16(21-13)26-9-4-5-15(11-26)18-23-22-17(24(18)3)12-25-10-8-20-14(25)2/h6-8,10,15H,4-5,9,11-12H2,1-3H3
• InChIKey: WLFZQGZEUNJDMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(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-methyl-4-(3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine
• 别名: 2-methyl-4-(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): -0.80624527
• LogD (pH = 7.4): 0.8710594
• Log P: 1.1333612
• 摩尔折射率: 102.4712 cm^3
• 极化性: 37.08276 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: 0.04
• LOG S: -3.11
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4