methyl({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})[2-(1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 433439
• 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(CCc1c[nH]nc1)C)C(=O)N1CCOCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1)CCc1c[nH]nc1
• InChI: InChI=1S/C20H26N6O2/c1-15-4-3-6-26-17(14-24(2)7-5-16-12-21-22-13-16)18(23-19(15)26)20(27)25-8-10-28-11-9-25/h3-4,6,12-13H,5,7-11,14H2,1-2H3,(H,21,22)
• InChIKey: PNGRIAJRNGJITB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: methyl({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})[2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-methyl-N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.517548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6421018
• LogD (pH = 7.4): 0.13034265
• Log P: 0.9170293
• 摩尔折射率: 110.0271 cm^3
• 极化性: 40.451633 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.44
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 6