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

• ChemBase编号: 750577
• 分子式: C25H35N7O
• 平均质量: 449.5917
• 单一同位素质量: 449.29030878
• SMILES: c1(c(n2c(n1)cccc2)CN(CCn1cncc1)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)CCn1ccnc1
• InChI: InChI=1S/C25H35N7O/c1-28(13-14-29-12-10-26-20-29)19-22-24(27-23-9-5-6-11-32(22)23)25(33)31-17-15-30(16-18-31)21-7-3-2-4-8-21/h5-6,9-12,20-21H,2-4,7-8,13-19H2,1H3
• InChIKey: JRQNMJASUNJPDW-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}[2-(1H-imidazol-1-yl)ethyl]methylamine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(imidazol-1-yl)ethyl]methylamine
• 别名: ({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[2-(1H-imidazol-1-yl)ethyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7361596
• LogD (pH = 7.4): 0.7950281
• Log P: 1.8581071
• 摩尔折射率: 131.8612 cm^3
• 极化性: 49.829903 Å^3
• 极化表面积: 61.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.35
• 极化表面积: 61.91 Å^2
• 可自由旋转的化学键: 7