5-chloro-N-{2-[(pyridin-3-yl)amino]ethyl}pyridine-2-carboxamide

• ChemBase编号: 577706
• 分子式: C13H13ClN4O
• 平均质量: 276.72152
• 单一同位素质量: 276.07778874
• SMILES: n1c(C(=O)NCCNc2cnccc2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(nc1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C13H13ClN4O/c14-10-3-4-12(18-8-10)13(19)17-7-6-16-11-2-1-5-15-9-11/h1-5,8-9,16H,6-7H2,(H,17,19)
• InChIKey: JZLDBZSOESRZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{2-[(pyridin-3-yl)amino]ethyl}pyridine-2-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(pyridin-3-ylamino)ethyl]pyridine-2-carboxamide
• 别名: 5-chloro-N-[2-(pyridin-3-ylamino)ethyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.410524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6001522
• LogD (pH = 7.4): 0.87122977
• Log P: 0.87661135
• 摩尔折射率: 74.4349 cm^3
• 极化性: 27.705324 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 0.2
• LOG S: -2.7
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5