1-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)(methyl)amino]ethyl}piperidin-2-one

• ChemBase编号: 550199
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(nc(cc(n1)C)C1CCC1)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N(CCN1CCCCC1=O)C
• InChI: InChI=1S/C17H26N4O/c1-13-12-15(14-6-5-7-14)19-17(18-13)20(2)10-11-21-9-4-3-8-16(21)22/h12,14H,3-11H2,1-2H3
• InChIKey: BXRZQGSDQPRYOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)(methyl)amino]ethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)(methyl)amino]ethyl}piperidin-2-one
• 别名: 1-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)(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): 2.1790226
• LogD (pH = 7.4): 2.239945
• Log P: 2.240781
• 摩尔折射率: 88.0667 cm^3
• 极化性: 33.214333 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.12
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5