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

• ChemBase编号: 686227
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(ncc(CN2CC(C#N)CCC2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC(C1)C#N
• InChI: InChI=1S/C14H21N5/c1-2-5-16-14-17-8-13(9-18-14)11-19-6-3-4-12(7-15)10-19/h8-9,12H,2-6,10-11H2,1H3,(H,16,17,18)
• InChIKey: KFFUCMWTPDPTKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.871959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86425
• LogD (pH = 7.4): 1.2993401
• Log P: 1.3089937
• 摩尔折射率: 77.8846 cm^3
• 极化性: 28.729107 Å^3
• 极化表面积: 64.84 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -0.98
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5