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

• ChemBase编号: 681494
• 分子式: C18H17ClN6O
• 平均质量: 368.82018
• 单一同位素质量: 368.11523687
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cc(Cl)cc2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H17ClN6O/c1-12-15(25-9-14(19)3-4-16(25)21-12)10-24(2)11-17-22-18(23-26-17)13-5-7-20-8-6-13/h3-9H,10-11H2,1-2H3
• InChIKey: NEFKANKPKMELKK-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)(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: ({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1178244
• LogD (pH = 7.4): 2.286553
• Log P: 2.3482492
• 摩尔折射率: 111.5628 cm^3
• 极化性: 38.07221 Å^3
• 极化表面积: 72.35 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: 1.8
• LOG S: -2.42
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5