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

• ChemBase编号: 565064
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1c(noc1c1cnc(NCc2nc3n(c2)c(ccc3)C)cc1)C1CC1
• Canonical SMILES: Cc1cccc2n1cc(n2)CNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C19H18N6O/c1-12-3-2-4-17-22-15(11-25(12)17)10-21-16-8-7-14(9-20-16)19-23-18(24-26-19)13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,20,21)
• InChIKey: GFVBOOXCWVCICL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.254524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3498113
• LogD (pH = 7.4): 3.0137348
• Log P: 3.0311625
• 摩尔折射率: 111.2682 cm^3
• 极化性: 36.83116 Å^3
• 极化表面积: 81.14 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: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.83
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5