N-{2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}pyridine-3-carboxamide

• ChemBase编号: 705229
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(nc(cc(n1)C)C)NCCNC(=O)c1cnccc1
• Canonical SMILES: Cc1cc(C)nc(n1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C14H17N5O/c1-10-8-11(2)19-14(18-10)17-7-6-16-13(20)12-4-3-5-15-9-12/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: WWZZPHPEZXQURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}pyridine-3-carboxamide
• 别名: N-{2-[(4,6-dimethyl-2-pyrimidinyl)amino]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.822119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.05101968
• LogD (pH = 7.4): 0.119745165
• Log P: 0.12240475
• 摩尔折射率: 77.9523 cm^3
• 极化性: 28.431839 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.59
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5