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

• ChemBase编号: 584502
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc2n(c1CNCCc1ncccc1)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1ccccn1)cccc2C)N1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c1-16-5-4-10-26-18(15-22-9-7-17-6-2-3-8-23-17)19(24-20(16)26)21(27)25-11-13-28-14-12-25/h2-6,8,10,22H,7,9,11-15H2,1H3
• InChIKey: DYNQSAPIDXMAII-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-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8070736
• LogD (pH = 7.4): -0.1370907
• Log P: 1.0419484
• 摩尔折射率: 108.3103 cm^3
• 极化性: 40.891212 Å^3
• 极化表面积: 71.76 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: 0.65
• LOG S: -3.37
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6