1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidine-3-carbonitrile

• ChemBase编号: 458334
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c1(ncc(CN2CC(C#N)CCC2)cn1)c1ncccc1
• Canonical SMILES: N#CC1CCCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C16H17N5/c17-8-13-4-3-7-21(11-13)12-14-9-19-16(20-10-14)15-5-1-2-6-18-15/h1-2,5-6,9-10,13H,3-4,7,11-12H2
• InChIKey: VXXIZRGTDSXEEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidine-3-carbonitrile
• 别名: 1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0041481
• LogD (pH = 7.4): 1.6520572
• Log P: 1.6715811
• 摩尔折射率: 91.3544 cm^3
• 极化性: 31.458954 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.09
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3