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

• ChemBase编号: 774945
• 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)c1ncccc1)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C19H19N5O/c1-14-18(24-10-6-4-8-19(24)21-14)13-23(2)12-15-11-17(22-25-15)16-7-3-5-9-20-16/h3-11H,12-13H2,1-2H3
• InChIKey: FKTLDTSCHUBJDM-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-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-{[3-(2-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): -0.06792506
• LogD (pH = 7.4): 1.6743523
• Log P: 1.9625907
• 摩尔折射率: 97.1155 cm^3
• 极化性: 37.748917 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: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.0
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5