5-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase编号: 863073
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: N1(CC(N2CCCCC2)C1)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C16H27N5/c1-2-6-17-16-18-9-14(10-19-16)11-20-12-15(13-20)21-7-4-3-5-8-21/h9-10,15H,2-8,11-13H2,1H3,(H,17,18,19)
• InChIKey: JHWDVVUSDGOCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-[(3-piperidin-1-ylazetidin-1-yl)methyl]-N-propylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.871957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0834645
• LogD (pH = 7.4): 0.67048264
• Log P: 1.7792795
• 摩尔折射率: 88.5397 cm^3
• 极化性: 33.371952 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.09
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6