1-{2-[methyl({[2-(propan-2-yl)pyrimidin-5-yl]methyl})amino]ethyl}piperidin-2-one

• ChemBase编号: 492076
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(C(=O)CCCC1)CCN(Cc1cnc(nc1)C(C)C)C
• Canonical SMILES: CN(Cc1cnc(nc1)C(C)C)CCN1CCCCC1=O
• InChI: InChI=1S/C16H26N4O/c1-13(2)16-17-10-14(11-18-16)12-19(3)8-9-20-7-5-4-6-15(20)21/h10-11,13H,4-9,12H2,1-3H3
• InChIKey: CUNGVICYRAYHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({[2-(propan-2-yl)pyrimidin-5-yl]methyl})amino]ethyl}piperidin-2-one
• IUPAC传统名: 1-(2-{[(2-isopropylpyrimidin-5-yl)methyl](methyl)amino}ethyl)piperidin-2-one
• 别名: 1-{2-[[(2-isopropylpyrimidin-5-yl)methyl](methyl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.119482495
• LogD (pH = 7.4): 1.3738245
• Log P: 1.5875689
• 摩尔折射率: 84.8774 cm^3
• 极化性: 32.56156 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.12
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6