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

• ChemBase编号: 456310
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)C)CC)CC1)CN1CCOCC1)C
• Canonical SMILES: CCc1nc(cc(n1)C)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C20H31N7O/c1-4-17-21-15(2)13-18(22-17)27-7-5-16(6-8-27)20-24-23-19(25(20)3)14-26-9-11-28-12-10-26/h13,16H,4-12,14H2,1-3H3
• InChIKey: MDQYNUVSITXROB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.06420945
• LogD (pH = 7.4): 1.3561311
• Log P: 1.463004
• 摩尔折射率: 112.556 cm^3
• 极化性: 41.444168 Å^3
• 极化表面积: 72.2 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: 1.13
• LOG S: -1.97
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5