2-[(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole

• ChemBase编号: 709376
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCCC(C1)Cc1nc3c([nH]1)cccc3)cccn2
• InChI: InChI=1S/C21H22N6O/c1-14-19(27-11-5-9-22-21(27)23-14)20(28)26-10-4-6-15(13-26)12-18-24-16-7-2-3-8-17(16)25-18/h2-3,5,7-9,11,15H,4,6,10,12-13H2,1H3,(H,24,25)
• InChIKey: YWMMDHRIEXEFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• 别名: 3-{[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]carbonyl}-2-methylimidazo[1,2-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8670487
• LogD (pH = 7.4): 1.0982045
• Log P: 1.1022389
• 摩尔折射率: 107.7759 cm^3
• 极化性: 41.241375 Å^3
• 极化表面积: 79.18 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: 1.83
• LOG S: -4.6
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3