2-(methylamino)-N-{2-[(pyridin-3-yl)amino]ethyl}pyridine-4-carboxamide

• ChemBase编号: 836021
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: C(=O)(c1cc(ncc1)NC)NCCNc1cnccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C14H17N5O/c1-15-13-9-11(4-6-18-13)14(20)19-8-7-17-12-3-2-5-16-10-12/h2-6,9-10,17H,7-8H2,1H3,(H,15,18)(H,19,20)
• InChIKey: MERVQMAOSHLURA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{2-[(pyridin-3-yl)amino]ethyl}pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[2-(pyridin-3-ylamino)ethyl]pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-[2-(pyridin-3-ylamino)ethyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.321851
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4195481
• LogD (pH = 7.4): -0.05280774
• Log P: -0.04604802
• 摩尔折射率: 80.5094 cm^3
• 极化性: 28.77045 Å^3
• 极化表面积: 78.94 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: 3
• 质子供体: 3
• Log P: -0.29
• LOG S: -2.24
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6