{imidazo[1,2-a]pyridin-3-ylmethyl}(methyl){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 584675
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n12c(cnc1cccc2)CN(Cc1nc(oc1)C(C)C)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C16H20N4O/c1-12(2)16-18-13(11-21-16)9-19(3)10-14-8-17-15-6-4-5-7-20(14)15/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: LMPORLWOSIIUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {imidazo[1,2-a]pyridin-3-ylmethyl}(methyl){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: {imidazo[1,2-a]pyridin-3-ylmethyl}[(2-isopropyl-1,3-oxazol-4-yl)methyl]methylamine
• 别名: (imidazo[1,2-a]pyridin-3-ylmethyl)[(2-isopropyl-1,3-oxazol-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.76047593
• LogD (pH = 7.4): 1.6889615
• Log P: 1.7353705
• 摩尔折射率: 82.7985 cm^3
• 极化性: 31.34852 Å^3
• 极化表面积: 46.57 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -1.81
• 极化表面积: 46.57 Å^2
• 可自由旋转的化学键: 5