{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine

• ChemBase编号: 753936
• 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(Cc1oncc1)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)Cc1ccno1
• InChI: InChI=1S/C24H32N6O2/c1-27(17-20-10-11-25-32-20)18-21-23(26-22-9-5-6-12-30(21)22)24(31)29-15-13-28(14-16-29)19-7-3-2-4-8-19/h5-6,9-12,19H,2-4,7-8,13-18H2,1H3
• InChIKey: QAFHEDGWTXLOIM-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-5-ylmethyl)amine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: ({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(5-isoxazolylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4659512
• LogD (pH = 7.4): 1.2667496
• Log P: 1.9601998
• 摩尔折射率: 125.8528 cm^3
• 极化性: 47.23989 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: -2.02
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6