1-cyclohexyl-4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-2-one

• ChemBase编号: 463670
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)N(C)C)CC1)C1CCCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H27N5O/c1-20(2)17-18-10-14(11-19-17)12-21-8-9-22(16(23)13-21)15-6-4-3-5-7-15/h10-11,15H,3-9,12-13H2,1-2H3
• InChIKey: UYKYWZPGIVUGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-2-one
• 别名: 1-cyclohexyl-4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3183625
• LogD (pH = 7.4): 1.5207995
• Log P: 1.5241005
• 摩尔折射率: 92.385 cm^3
• 极化性: 34.89439 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.01
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4