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

• ChemBase编号: 521139
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CCN(CC)CC)C)C(=O)N1CCOCC1
• Canonical SMILES: CCN(CCN(Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1)C)CC
• InChI: InChI=1S/C21H33N5O2/c1-5-24(6-2)11-10-23(4)16-18-19(21(27)25-12-14-28-15-13-25)22-20-17(3)8-7-9-26(18)20/h7-9H,5-6,10-16H2,1-4H3
• InChIKey: UKPYFWDKLZKNFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.113958
• LogD (pH = 7.4): -0.91459155
• Log P: 1.3319714
• 摩尔折射率: 114.4884 cm^3
• 极化性: 43.00341 Å^3
• 极化表面积: 53.32 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: 0
• Log P: 2.03
• LOG S: -0.34
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5