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

• ChemBase编号: 511945
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: c1(c(n2c(n1)cccc2)CN(CCCC)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CCCCN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C24H37N5O/c1-3-4-13-26(2)19-21-23(25-22-12-8-9-14-29(21)22)24(30)28-17-15-27(16-18-28)20-10-6-5-7-11-20/h8-9,12,14,20H,3-7,10-11,13,15-19H2,1-2H3
• InChIKey: YJXDTWKPCHZIJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8273548
• LogD (pH = 7.4): 1.6876196
• Log P: 3.2750793
• 摩尔折射率: 123.7943 cm^3
• 极化性: 47.188305 Å^3
• 极化表面积: 44.09 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: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -2.84
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5