1-methyl-2-(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 789099
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n12c(N3CC(c4nc5c(n4C)cccc5)CCC3)cc(nc1ccn2)C
• Canonical SMILES: Cc1nc2ccnn2c(c1)N1CCCC(C1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H22N6/c1-14-12-19(26-18(22-14)9-10-21-26)25-11-5-6-15(13-25)20-23-16-7-3-4-8-17(16)24(20)2/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3
• InChIKey: AQPWYPFJSNTRHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)-1,3-benzodiazole
• 别名: 5-methyl-7-[3-(1-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.610606
• LogD (pH = 7.4): 3.030526
• Log P: 3.0402863
• 摩尔折射率: 111.9371 cm^3
• 极化性: 39.36395 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -5.49
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 2