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

• ChemBase编号: 520739
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc2n(c1CNCCc1ccncc1)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1ccncc1)cccc2C)N1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c1-16-3-2-10-26-18(15-23-9-6-17-4-7-22-8-5-17)19(24-20(16)26)21(27)25-11-13-28-14-12-25/h2-5,7-8,10,23H,6,9,11-15H2,1H3
• InChIKey: SNQAIVMHUBNGMC-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-4-yl)ethyl]amine
• IUPAC传统名: {[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(pyridin-4-yl)ethyl]amine
• 别名: N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-(4-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1383772
• LogD (pH = 7.4): -0.33272278
• Log P: 1.012125
• 摩尔折射率: 108.8881 cm^3
• 极化性: 40.889305 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: -3.12
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6