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

• ChemBase编号: 612176
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1nocc1)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)Cc1ccon1
• InChI: InChI=1S/C24H32N6O2/c1-27(17-19-10-16-32-26-19)18-21-23(25-22-9-5-6-11-30(21)22)24(31)29-14-12-28(13-15-29)20-7-3-2-4-8-20/h5-6,9-11,16,20H,2-4,7-8,12-15,17-18H2,1H3
• InChIKey: RKDVJKCWZAMCLP-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}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: ({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(3-isoxazolylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.72201973
• LogD (pH = 7.4): 1.4693263
• Log P: 2.1216705
• 摩尔折射率: 125.4531 cm^3
• 极化性: 47.239906 Å^3
• 极化表面积: 70.12 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: 7
• 质子供体: 0
• Log P: 2.14
• LOG S: -1.84
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6