5-methyl-3-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidin-2-yl]-1,2-oxazole

• ChemBase编号: 718017
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(n2c(nc1C)cccc2)CN1C(c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C17H20N4O/c1-12-10-14(19-22-12)15-6-5-8-20(15)11-16-13(2)18-17-7-3-4-9-21(16)17/h3-4,7,9-10,15H,5-6,8,11H2,1-2H3
• InChIKey: KCURFIYVDKALQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidin-2-yl]-1,2-oxazole
• IUPAC传统名: 5-methyl-3-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidin-2-yl]-1,2-oxazole
• 别名: 2-methyl-3-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10442817
• LogD (pH = 7.4): 1.5274389
• Log P: 1.7401229
• 摩尔折射率: 86.9165 cm^3
• 极化性: 32.38996 Å^3
• 极化表面积: 46.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.67
• 极化表面积: 46.57 Å^2
• 可自由旋转的化学键: 3