methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

• ChemBase编号: 428257
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1nonc1C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1nonc1C)Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H26N6O2/c1-14-8-7-11-26-17(13-24(3)12-16-15(2)22-28-23-16)18(21-19(14)26)20(27)25-9-5-4-6-10-25/h7-8,11H,4-6,9-10,12-13H2,1-3H3
• InChIKey: JCYPVPSOPYLTDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: N-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-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: 0
• LogD (pH = 5.5): 0.81152266
• LogD (pH = 7.4): 1.1870673
• Log P: 1.194738
• 摩尔折射率: 109.0921 cm^3
• 极化性: 39.91501 Å^3
• 极化表面积: 79.77 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: 7
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.03
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 5