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

• ChemBase编号: 568154
• 分子式: C23H25N7O2
• 平均质量: 431.4903
• 单一同位素质量: 431.20697308
• SMILES: c1(nc2n(c1CNCc1c(n3ncnc3)cccc1)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1ccccc1n1cncn1)cccc2C)N1CCOCC1
• InChI: InChI=1S/C23H25N7O2/c1-17-5-4-8-29-20(21(27-22(17)29)23(31)28-9-11-32-12-10-28)14-24-13-18-6-2-3-7-19(18)30-16-25-15-26-30/h2-8,15-16,24H,9-14H2,1H3
• InChIKey: UHUDTLQQJBMWMH-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-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: {[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({[2-(1,2,4-triazol-1-yl)phenyl]methyl})amine
• 别名: 1-[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1835911
• LogD (pH = 7.4): 0.5511573
• Log P: 1.340435
• 摩尔折射率: 123.8258 cm^3
• 极化性: 46.21602 Å^3
• 极化表面积: 89.58 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: 8
• 质子供体: 1
• Log P: 0.76
• LOG S: -3.08
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 6