4-methoxy-6-(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: 758138
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(c2cc(ncn2)OC)CCC1)C
• Canonical SMILES: COc1ncnc(c1)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H24N8O/c1-13-19-6-8-25(13)11-16-22-23-18(24(16)2)14-5-4-7-26(10-14)15-9-17(27-3)21-12-20-15/h6,8-9,12,14H,4-5,7,10-11H2,1-3H3
• InChIKey: PHNWMKHFHHNMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-(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: 4-methoxy-6-(3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine
• 别名: 4-methoxy-6-(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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.16681989
• LogD (pH = 7.4): 0.68510216
• Log P: 0.9083622
• 摩尔折射率: 104.6235 cm^3
• 极化性: 37.8621 Å^3
• 极化表面积: 86.78 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: 6
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.37
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 5