{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 596110
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc2n(c1CNCc1nc(ccc1)C)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: Cc1cccc(n1)CNCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H27N5O/c1-16-8-7-13-27-19(15-23-14-18-10-6-9-17(2)24-18)20(25-21(16)27)22(28)26-11-4-3-5-12-26/h6-10,13,23H,3-5,11-12,14-15H2,1-2H3
• InChIKey: KRQCYTBNBHGUQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[(6-methylpyridin-2-yl)methyl]amine
• 别名: 1-[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-[(6-methyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.540361
• LogD (pH = 7.4): 1.8718312
• Log P: 2.0051725
• 摩尔折射率: 111.2699 cm^3
• 极化性: 42.03426 Å^3
• 极化表面积: 62.53 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.68
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5