({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 617551
• 分子式: C18H24ClN5
• 平均质量: 345.86966
• 单一同位素质量: 345.17202347
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(Cc1c(C)nc2n1cc(Cl)cc2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H24ClN5/c1-13(2)8-23(10-15-7-20-22(4)9-15)12-17-14(3)21-18-6-5-16(19)11-24(17)18/h5-7,9,11,13H,8,10,12H2,1-4H3
• InChIKey: FNKOXXJZQHOIHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: ({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.021081312
• LogD (pH = 7.4): 1.9122732
• Log P: 2.7529986
• 摩尔折射率: 111.0131 cm^3
• 极化性: 37.655632 Å^3
• 极化表面积: 38.36 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: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.55
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 6