N-(2,3-dihydro-1H-inden-2-yl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine

• ChemBase编号: 674905
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: n1c(onc1C)c1cnc(NC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H16N4O/c1-11-19-17(22-21-11)14-6-7-16(18-10-14)20-15-8-12-4-2-3-5-13(12)9-15/h2-7,10,15H,8-9H2,1H3,(H,18,20)
• InChIKey: TZHWERGMMFWXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.848589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2837608
• LogD (pH = 7.4): 3.3972697
• Log P: 3.3989382
• 摩尔折射率: 97.0979 cm^3
• 极化性: 31.951683 Å^3
• 极化表面积: 63.84 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: 1
• Log P: 3.0
• LOG S: -4.99
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3