2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 840573
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c1(c2nc(c(c(c2)c2cnc(nc2)OC)C#N)N)c([nH]nc1C)C
• Canonical SMILES: COc1ncc(cn1)c1cc(nc(c1C#N)N)c1c(C)n[nH]c1C
• InChI: InChI=1S/C16H15N7O/c1-8-14(9(2)23-22-8)13-4-11(12(5-17)15(18)21-13)10-6-19-16(24-3)20-7-10/h4,6-7H,1-3H3,(H2,18,21)(H,22,23)
• InChIKey: UJSHOKMLSJGPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(2-methoxypyrimidin-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.345702
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2886916
• LogD (pH = 7.4): 1.2902027
• Log P: 1.290222
• 摩尔折射率: 91.0391 cm^3
• 极化性: 35.383587 Å^3
• 极化表面积: 126.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.55
• 极化表面积: 126.39 Å^2
• 可自由旋转的化学键: 3