N2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase编号: 506418
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: o1c(nnc1NCCNc1ncccc1C)C1CC1
• Canonical SMILES: Cc1cccnc1NCCNc1nnc(o1)C1CC1
• InChI: InChI=1S/C13H17N5O/c1-9-3-2-6-14-11(9)15-7-8-16-13-18-17-12(19-13)10-4-5-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,14,15)(H,16,18)
• InChIKey: OPJZULDWPQDQLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC传统名: N2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: (5-cyclopropyl-1,3,4-oxadiazol-2-yl){2-[(3-methylpyridin-2-yl)amino]ethyl}amine

理论计算性质

JChem

• Acid pKa: 11.424924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.07356726
• LogD (pH = 7.4): 1.0087712
• Log P: 1.1792802
• 摩尔折射率: 75.9712 cm^3
• 极化性: 26.606325 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.63
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6