1-({4-methyl-5-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

• ChemBase编号: 596384
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cc1ncnc(c1)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C20H31N7/c1-16-13-18(22-15-21-16)27-11-7-17(8-12-27)20-24-23-19(25(20)2)14-26-9-5-3-4-6-10-26/h13,15,17H,3-12,14H2,1-2H3
• InChIKey: YVHYCOLAZCPCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC传统名: 1-({4-methyl-5-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)azepane
• 别名: 1-({4-methyl-5-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.77541107
• LogD (pH = 7.4): 1.3986506
• Log P: 1.7306263
• 摩尔折射率: 110.9732 cm^3
• 极化性: 40.816326 Å^3
• 极化表面积: 62.97 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: 2.2
• LOG S: -2.77
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4