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

• ChemBase编号: 699333
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CC(c1ccccc1)O)C)C(=O)N1CCOCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1)CC(c1ccccc1)O
• InChI: InChI=1S/C23H28N4O3/c1-17-7-6-10-27-19(15-25(2)16-20(28)18-8-4-3-5-9-18)21(24-22(17)27)23(29)26-11-13-30-14-12-26/h3-10,20,28H,11-16H2,1-2H3
• InChIKey: BZFMGSJOYUBNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amino]-1-phenylethan-1-ol
• IUPAC传统名: 2-[methyl({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amino]-1-phenylethanol
• 别名: 2-(methyl{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)-1-phenylethanol

理论计算性质

JChem

• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.111451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5797782
• LogD (pH = 7.4): 1.150576
• Log P: 1.6938492
• 摩尔折射率: 117.5472 cm^3
• 极化性: 44.321606 Å^3

Provided by Chembridge

• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.64