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

• ChemBase编号: 490883
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(ncc(CN2CC(C#N)CCC2)cn1)c1occc1
• Canonical SMILES: N#CC1CCCN(C1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C15H16N4O/c16-7-12-3-1-5-19(10-12)11-13-8-17-15(18-9-13)14-4-2-6-20-14/h2,4,6,8-9,12H,1,3,5,10-11H2
• InChIKey: YDRFXUQSDGOGLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9194307
• LogD (pH = 7.4): 1.5550257
• Log P: 1.5738312
• 摩尔折射率: 86.2742 cm^3
• 极化性: 29.220497 Å^3
• 极化表面积: 65.95 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: 0.57
• LOG S: -0.9
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 3