4-(4-methylpiperazin-1-yl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pentan-1-one

• ChemBase编号: 594450
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CCC(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(CCC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C22H31N5O/c1-17(26-14-12-25(2)13-15-26)8-9-21(28)27-11-10-19-20(16-27)24-22(23-19)18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3,(H,23,24)
• InChIKey: ZBTCBRMVYPBNMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pentan-1-one
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pentan-1-one
• 别名: 5-[4-(4-methylpiperazin-1-yl)pentanoyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.740513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7577956
• LogD (pH = 7.4): 0.16408539
• Log P: 1.5413642
• 摩尔折射率: 123.0559 cm^3
• 极化性: 44.160442 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.11
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5