N-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}pyridine-3-carboxamide

• ChemBase编号: 858167
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: o1c(nnc1NCCNC(=O)c1cnccc1)C1CC1
• Canonical SMILES: O=C(c1cccnc1)NCCNc1nnc(o1)C1CC1
• InChI: InChI=1S/C13H15N5O2/c19-11(10-2-1-5-14-8-10)15-6-7-16-13-18-17-12(20-13)9-3-4-9/h1-2,5,8-9H,3-4,6-7H2,(H,15,19)(H,16,18)
• InChIKey: NHHDPDLWXBTZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}pyridine-3-carboxamide
• 别名: N-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 11.420298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33216757
• LogD (pH = 7.4): -0.32716468
• Log P: -0.32706058
• 摩尔折射率: 74.3978 cm^3
• 极化性: 26.590912 Å^3
• 极化表面积: 92.94 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: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.67
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6