({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine

• ChemBase编号: 585790
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN(Cc1nc(no1)C1CC1)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cc(Cl)cc2)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C16H18ClN5O/c1-10-13(22-7-12(17)5-6-14(22)18-10)8-21(2)9-15-19-16(20-23-15)11-3-4-11/h5-7,11H,3-4,8-9H2,1-2H3
• InChIKey: WWNNMLYROXUMCS-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)[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• IUPAC传统名: ({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• 别名: 1-(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4392232
• LogD (pH = 7.4): 2.41902
• Log P: 2.4538736
• 摩尔折射率: 90.3322 cm^3
• 极化性: 33.432697 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: 2.06
• LOG S: -2.37
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5