{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 429547
• 分子式: C24H33N7O
• 平均质量: 435.56512
• 单一同位素质量: 435.27465871
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1ncc[nH]1)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)Cc1[nH]ccn1
• InChI: InChI=1S/C24H33N7O/c1-28(18-21-25-10-11-26-21)17-20-23(27-22-9-5-6-12-31(20)22)24(32)30-15-13-29(14-16-30)19-7-3-2-4-8-19/h5-6,9-12,19H,2-4,7-8,13-18H2,1H3,(H,25,26)
• InChIKey: KVJKVPHQEYDQBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: ({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(1H-imidazol-2-ylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 12.618462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5322907
• LogD (pH = 7.4): 0.95506096
• Log P: 1.6303498
• 摩尔折射率: 126.8151 cm^3
• 极化性: 48.06738 Å^3
• 极化表面积: 72.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.87
• 极化表面积: 72.77 Å^2
• 可自由旋转的化学键: 6