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

• ChemBase编号: 764630
• 分子式: C24H34N6O2
• 平均质量: 438.56576
• 单一同位素质量: 438.27432436
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(=O)NCC1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C24H34N6O2/c31-22-9-12-27(13-10-25-22)18-20-23(26-21-8-4-5-11-30(20)21)24(32)29-16-14-28(15-17-29)19-6-2-1-3-7-19/h4-5,8,11,19H,1-3,6-7,9-10,12-18H2,(H,25,31)
• InChIKey: JGSKJSSRIPDALJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.07236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0583599
• LogD (pH = 7.4): 0.10103959
• Log P: 0.9113847
• 摩尔折射率: 125.4546 cm^3
• 极化性: 47.67072 Å^3
• 极化表面积: 73.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.33
• 极化表面积: 73.19 Å^2
• 可自由旋转的化学键: 4