4-methoxy-6-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine

• ChemBase编号: 512024
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)OC)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H24N8O/c1-13-19-6-9-26(13)11-16-22-23-18(24(16)2)14-4-7-25(8-5-14)15-10-17(27-3)21-12-20-15/h6,9-10,12,14H,4-5,7-8,11H2,1-3H3
• InChIKey: OOQAHKQTZVKXGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-(4-{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-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine
• 别名: 4-methoxy-6-(4-{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): -0.32381517
• LogD (pH = 7.4): 0.5291789
• Log P: 0.75245476
• 摩尔折射率: 104.7775 cm^3
• 极化性: 37.862404 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: 0.53
• LOG S: -2.34
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 5