methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 558174
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H19N5O/c1-14-18(24-9-4-3-7-19(24)21-14)13-23(2)12-16-10-17(22-25-16)15-6-5-8-20-11-15/h3-11H,12-13H2,1-2H3
• InChIKey: ZUWIQNFSNREIFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49153423
• LogD (pH = 7.4): 1.2771642
• Log P: 1.5767404
• 摩尔折射率: 97.4875 cm^3
• 极化性: 37.74253 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.0
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5