1-{2-[(2-amino-5,6-dimethylpyrimidin-4-yl)(methyl)amino]ethyl}piperidin-2-one

• ChemBase编号: 745185
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c1(nc(nc(c1C)C)N)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: O=C1CCCCN1CCN(c1nc(N)nc(c1C)C)C
• InChI: InChI=1S/C14H23N5O/c1-10-11(2)16-14(15)17-13(10)18(3)8-9-19-7-5-4-6-12(19)20/h4-9H2,1-3H3,(H2,15,16,17)
• InChIKey: ZXVSZYRYODMPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-amino-5,6-dimethylpyrimidin-4-yl)(methyl)amino]ethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[(2-amino-5,6-dimethylpyrimidin-4-yl)(methyl)amino]ethyl}piperidin-2-one
• 别名: 1-{2-[(2-amino-5,6-dimethylpyrimidin-4-yl)(methyl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.80871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62200636
• LogD (pH = 7.4): 0.62570494
• Log P: 1.163999
• 摩尔折射率: 81.5301 cm^3
• 极化性: 29.56922 Å^3
• 极化表面积: 75.35 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.24
• 极化表面积: 75.35 Å^2