2-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 393875
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1c([nH]c2c1cccc2)CN1CC(c2ncncc2)CCC1
• Canonical SMILES: n1ccc(nc1)C1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H19N5/c1-2-6-16-15(5-1)20-17(21-16)11-22-9-3-4-13(10-22)14-7-8-18-12-19-14/h1-2,5-8,12-13H,3-4,9-11H2,(H,20,21)
• InChIKey: OIAPIOAUWRSFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.480452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09728592
• LogD (pH = 7.4): 1.646447
• Log P: 1.9075366
• 摩尔折射率: 85.7362 cm^3
• 极化性: 34.242916 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.77
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3