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

• ChemBase编号: 606372
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1c(cncc1)C)C)C(=O)N1CCOCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCOCC1)Cc1ccncc1C
• InChI: InChI=1S/C21H25N5O2/c1-16-13-22-7-6-17(16)14-24(2)15-18-20(21(27)25-9-11-28-12-10-25)23-19-5-3-4-8-26(18)19/h3-8,13H,9-12,14-15H2,1-2H3
• InChIKey: ASBHSMYZUWGUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-4-yl)methyl]{[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: methyl[(3-methylpyridin-4-yl)methyl]{[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: N-methyl-1-(3-methyl-4-pyridinyl)-N-{[2-(4-morpholinylcarbonyl)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): -0.6557102
• LogD (pH = 7.4): 0.870427
• Log P: 1.1065117
• 摩尔折射率: 109.4278 cm^3
• 极化性: 40.964577 Å^3
• 极化表面积: 62.97 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: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -0.94
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5