methyl 5-[2-amino-3-cyano-6-(1-methyl-1H-pyrrol-3-yl)pyridin-4-yl]-2-hydroxybenzoate

• ChemBase编号: 641219
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(c(c2cc(C(=O)OC)c(cc2)O)cc(c2cn(cc2)C)nc1N)C#N
• Canonical SMILES: COC(=O)c1cc(ccc1O)c1cc(nc(c1C#N)N)c1ccn(c1)C
• InChI: InChI=1S/C19H16N4O3/c1-23-6-5-12(10-23)16-8-13(15(9-20)18(21)22-16)11-3-4-17(24)14(7-11)19(25)26-2/h3-8,10,24H,1-2H3,(H2,21,22)
• InChIKey: ZSSGLNAULHSLJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-amino-3-cyano-6-(1-methyl-1H-pyrrol-3-yl)pyridin-4-yl]-2-hydroxybenzoate
• IUPAC传统名: methyl 5-[2-amino-3-cyano-6-(1-methylpyrrol-3-yl)pyridin-4-yl]-2-hydroxybenzoate
• 别名: methyl 5-[2-amino-3-cyano-6-(1-methyl-1H-pyrrol-3-yl)pyridin-4-yl]-2-hydroxybenzoate

理论计算性质

JChem

• Acid pKa: 8.563602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7097523
• LogD (pH = 7.4): 3.682385
• Log P: 3.710974
• 摩尔折射率: 98.1987 cm^3
• 极化性: 38.80071 Å^3
• 极化表面积: 114.16 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: 5
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.49
• 极化表面积: 114.16 Å^2
• 可自由旋转的化学键: 4