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

• ChemBase编号: 621090
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(nc(n2c1cccc2)C)CN(Cc1c(onc1C)C)C
• Canonical SMILES: CN(Cc1nc(n2c1cccc2)C)Cc1c(C)noc1C
• InChI: InChI=1S/C16H20N4O/c1-11-14(12(2)21-18-11)9-19(4)10-15-16-7-5-6-8-20(16)13(3)17-15/h5-8H,9-10H2,1-4H3
• InChIKey: DTYFVMPOLKEONZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5523452
• LogD (pH = 7.4): 0.5113971
• Log P: 0.9772891
• 摩尔折射率: 84.5937 cm^3
• 极化性: 31.866714 Å^3
• 极化表面积: 46.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.77
• 极化表面积: 46.57 Å^2
• 可自由旋转的化学键: 4