6-methyl-2-[1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 518351
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C18H25N5O/c1-13-5-6-14-15(12-13)20-17(19-14)16-4-3-7-23(16)18(24)22-10-8-21(2)9-11-22/h5-6,12,16H,3-4,7-11H2,1-2H3,(H,19,20)
• InChIKey: DFEXGGDTNHRNHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-[1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• 别名: 6-methyl-2-{1-[(4-methyl-1-piperazinyl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.6026125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.01958126
• LogD (pH = 7.4): 1.4717522
• Log P: 1.5930629
• 摩尔折射率: 93.9571 cm^3
• 极化性: 37.236298 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.16
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 1