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

• ChemBase编号: 557177
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nc2n(c1CNCCC1N(CCC1)C)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: CN1CCCC1CCNCc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H31N5O2/c1-16-5-3-10-26-18(15-22-8-7-17-6-4-9-24(17)2)19(23-20(16)26)21(27)25-11-13-28-14-12-25/h3,5,10,17,22H,4,6-9,11-15H2,1-2H3
• InChIKey: VFNNBCXQIRFIDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.246333
• LogD (pH = 7.4): -2.0169818
• Log P: 0.7608319
• 摩尔折射率: 111.7731 cm^3
• 极化性: 42.27684 Å^3
• 极化表面积: 62.11 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: 1.28
• LOG S: -1.99
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6