5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)pyridin-2-amine

• ChemBase编号: 530317
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1c(noc1c1cnc(NC(c2nc3n(c2)cccn3)CC)cc1)C1CC1
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)Nc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C19H19N7O/c1-2-14(15-11-26-9-3-8-20-19(26)23-15)22-16-7-6-13(10-21-16)18-24-17(25-27-18)12-4-5-12/h3,6-12,14H,2,4-5H2,1H3,(H,21,22)
• InChIKey: AFTNKROQUGKWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)pyridin-2-amine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)pyridin-2-amine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.532587
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.896325
• LogD (pH = 7.4): 2.999096
• Log P: 3.0005822
• 摩尔折射率: 113.9896 cm^3
• 极化性: 37.87941 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.75
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 6