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

• ChemBase编号: 743546
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H21N5O/c1-12-14(22-9-4-3-8-16(22)18-12)10-21(2)11-15-19-17(23-20-15)13-6-5-7-13/h3-4,8-9,13H,5-7,10-11H2,1-2H3
• InChIKey: LQBXPLAJPUFVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: 1-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5461583
• LogD (pH = 7.4): 2.2844288
• Log P: 2.3099248
• 摩尔折射率: 90.1284 cm^3
• 极化性: 33.363148 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: 2.36
• LOG S: -2.48
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5