1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}piperidin-2-one

• ChemBase编号: 503180
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(Cc1cnc(nc1)NC)C)O
• Canonical SMILES: CNc1ncc(cn1)CN(CC1(O)CCCN(C1=O)CCC1CCCCC1)C
• InChI: InChI=1S/C21H35N5O2/c1-22-20-23-13-18(14-24-20)15-25(2)16-21(28)10-6-11-26(19(21)27)12-9-17-7-4-3-5-8-17/h13-14,17,28H,3-12,15-16H2,1-2H3,(H,22,23,24)
• InChIKey: JHKRQDJZHFFQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-[(methyl{[2-(methylamino)pyrimidin-5-yl]methyl}amino)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442864
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7084617
• LogD (pH = 7.4): 1.0540993
• Log P: 1.7455971
• 摩尔折射率: 113.0713 cm^3
• 极化性: 42.883137 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.93
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 8