2-[4-methyl-6-(4-{[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol

• ChemBase编号: 791941
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nc(N2CCC(NCc3nc(on3)C)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NCc1noc(n1)C
• InChI: InChI=1S/C20H24N6O2/c1-13-11-19(24-20(22-13)16-5-3-4-6-17(16)27)26-9-7-15(8-10-26)21-12-18-23-14(2)28-25-18/h3-6,11,15,21,27H,7-10,12H2,1-2H3
• InChIKey: DZMMDBIWRGTBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-(4-{[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-methyl-6-(4-{[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol
• 别名: 2-[4-methyl-6-(4-{[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.5292635
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1359702
• LogD (pH = 7.4): 2.4827929
• Log P: 2.4733424
• 摩尔折射率: 118.7844 cm^3
• 极化性: 40.636707 Å^3
• 极化表面积: 100.2 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: 7
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.2
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 5