{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 395453
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(nc2n(c1CNCC1CN(CC1)CCOC)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: COCCN1CCC(C1)CNCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H35N5O2/c1-18-7-6-11-28-20(16-24-15-19-8-12-26(17-19)13-14-30-2)21(25-22(18)28)23(29)27-9-4-3-5-10-27/h6-7,11,19,24H,3-5,8-10,12-17H2,1-2H3
• InChIKey: SWKHWVIEVZAMQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: {[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-[1-(2-methoxyethyl)-3-pyrrolidinyl]-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9058535
• LogD (pH = 7.4): -1.2380071
• Log P: 1.322949
• 摩尔折射率: 121.3577 cm^3
• 极化性: 45.957874 Å^3
• 极化表面积: 62.11 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: 1
• Log P: 1.24
• LOG S: -2.87
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7