4-methyl-2-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 643797
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H22N6O/c1-13-5-3-7-17-19(13)25-20(24-17)15-6-4-10-26(12-15)21(28)16-11-22-18-8-9-23-27(18)14(16)2/h3,5,7-9,11,15H,4,6,10,12H2,1-2H3,(H,24,25)
• InChIKey: VHEOXMBJEOJEIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• 别名: 7-methyl-6-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1571124
• LogD (pH = 7.4): 2.492074
• Log P: 2.4988804
• 摩尔折射率: 117.8297 cm^3
• 极化性: 41.136646 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.73
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2