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

• ChemBase编号: 463348
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(C(=O)NCCc2nc(cc(n2)C)C)cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H17N5O/c1-9-7-10(2)19-13(18-9)5-6-16-14(20)11-3-4-12(15)17-8-11/h3-4,7-8H,5-6H2,1-2H3,(H2,15,17)(H,16,20)
• InChIKey: RDTCNLXGCRBIHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.663139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26388648
• LogD (pH = 7.4): 0.45326728
• Log P: 0.45633692
• 摩尔折射率: 77.5601 cm^3
• 极化性: 28.430792 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.25
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4