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

• ChemBase编号: 674393
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c(cc(nc1CC)C)NCCNC(=O)c1cnccc1
• Canonical SMILES: CCc1nc(NCCNC(=O)c2cccnc2)cc(n1)C
• InChI: InChI=1S/C15H19N5O/c1-3-13-19-11(2)9-14(20-13)17-7-8-18-15(21)12-5-4-6-16-10-12/h4-6,9-10H,3,7-8H2,1-2H3,(H,18,21)(H,17,19,20)
• InChIKey: RSHZQIHKJXDYCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.82986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25676507
• LogD (pH = 7.4): 1.0312793
• Log P: 1.1616282
• 摩尔折射率: 82.9796 cm^3
• 极化性: 30.26578 Å^3
• 极化表面积: 79.8 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: 2.18
• LOG S: -3.14
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6