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

• ChemBase编号: 539672
• 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)CNC(c1ccncc1)CC)C(=O)N1CCOCC1
• Canonical SMILES: CCC(c1ccncc1)NCc1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c1-2-17(16-6-8-22-9-7-16)23-15-18-20(21(27)25-11-13-28-14-12-25)24-19-5-3-4-10-26(18)19/h3-10,17,23H,2,11-15H2,1H3
• InChIKey: BLGTXYOHQJCJLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[1-(pyridin-4-yl)propyl]amine
• IUPAC传统名: {[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[1-(pyridin-4-yl)propyl]amine
• 别名: N-{[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-(4-pyridinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2990999
• LogD (pH = 7.4): 0.4356826
• Log P: 1.1491398
• 摩尔折射率: 108.0347 cm^3
• 极化性: 41.040035 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: 0.05
• LOG S: -1.79
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5