1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidin-4-amine

• ChemBase编号: 672403
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nc(ncc1CC)C)N1CCC(NCc2n[nH]c(c2)COC)CC1
• Canonical SMILES: COCc1[nH]nc(c1)CNC1CCN(CC1)c1nc(C)ncc1CC
• InChI: InChI=1S/C18H28N6O/c1-4-14-10-19-13(2)21-18(14)24-7-5-15(6-8-24)20-11-16-9-17(12-25-3)23-22-16/h9-10,15,20H,4-8,11-12H2,1-3H3,(H,22,23)
• InChIKey: NBXHBPZOXIQJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidin-4-amine
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.784201
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.59123
• LogD (pH = 7.4): 0.7873702
• Log P: 1.8095219
• 摩尔折射率: 101.1098 cm^3
• 极化性: 37.665916 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -1.49
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7