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

• ChemBase编号: 857285
• 分子式: C25H39N5O2
• 平均质量: 441.60946
• 单一同位素质量: 441.31037551
• SMILES: c1(c(n2c(n1)cccc2)CN(C(C)C)CCOC)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: COCCN(C(C)C)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H39N5O2/c1-20(2)29(17-18-32-3)19-22-24(26-23-11-7-8-12-30(22)23)25(31)28-15-13-27(14-16-28)21-9-5-4-6-10-21/h7-8,11-12,20-21H,4-6,9-10,13-19H2,1-3H3
• InChIKey: NFMLWQUOSSQVMT-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}(2-methoxyethyl)(propan-2-yl)amine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(isopropyl)(2-methoxyethyl)amine
• 别名: ({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)isopropyl(2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1648748
• LogD (pH = 7.4): 1.3427377
• Log P: 2.6775877
• 摩尔折射率: 130.1316 cm^3
• 极化性: 49.7182 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.34
• LOG S: -1.79
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6