1-{[2-(benzylamino)pyrimidin-5-yl]methyl}azetidin-3-ol

• ChemBase编号: 392858
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: N1(Cc2cnc(nc2)NCc2ccccc2)CC(C1)O
• Canonical SMILES: OC1CN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C15H18N4O/c20-14-10-19(11-14)9-13-7-17-15(18-8-13)16-6-12-4-2-1-3-5-12/h1-5,7-8,14,20H,6,9-11H2,(H,16,17,18)
• InChIKey: KNFNGHCEMDLCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}azetidin-3-ol
• IUPAC传统名: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}azetidin-3-ol
• 别名: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.39943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.65509915
• LogD (pH = 7.4): 1.0567967
• Log P: 1.0653096
• 摩尔折射率: 80.0109 cm^3
• 极化性: 29.890144 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 0.66
• LOG S: -0.73
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5