4-methyl-2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 410919
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C23H24N6/c1-16-5-4-7-19-21(16)28-22(27-19)18-8-11-29(12-9-18)15-17-13-25-23(26-14-17)20-6-2-3-10-24-20/h2-7,10,13-14,18H,8-9,11-12,15H2,1H3,(H,27,28)
• InChIKey: SJMKUGSHZOLYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.866593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30396757
• LogD (pH = 7.4): 2.6473887
• Log P: 3.735729
• 摩尔折射率: 124.3358 cm^3
• 极化性: 45.423683 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.57
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4