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

• ChemBase编号: 704129
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(C(=O)CCCC1)CCN(Cc1cnc(nc1)c1ncccc1)C
• Canonical SMILES: CN(Cc1cnc(nc1)c1ccccn1)CCN1CCCCC1=O
• InChI: InChI=1S/C18H23N5O/c1-22(10-11-23-9-5-3-7-17(23)24)14-15-12-20-18(21-13-15)16-6-2-4-8-19-16/h2,4,6,8,12-13H,3,5,7,9-11,14H2,1H3
• InChIKey: JCJKFMLYKPRZLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24550772
• LogD (pH = 7.4): 1.2090012
• Log P: 1.3986231
• 摩尔折射率: 103.9338 cm^3
• 极化性: 36.504745 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.73
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6