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

• ChemBase编号: 453691
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c(n2c(n1)cccc2)CN(C1CCOC1)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(C1CCOC1)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C24H35N5O2/c1-26(20-10-16-31-18-20)17-21-23(25-22-9-5-6-11-29(21)22)24(30)28-14-12-27(13-15-28)19-7-3-2-4-8-19/h5-6,9,11,19-20H,2-4,7-8,10,12-18H2,1H3
• InChIKey: BGNVXCYPKXXZCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4558978
• LogD (pH = 7.4): 0.89603674
• Log P: 1.8524065
• 摩尔折射率: 123.5308 cm^3
• 极化性: 47.148598 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -1.34
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5