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

• ChemBase编号: 823093
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(c2nc(c(c(c2C)c2cc(C(=O)OC)c(cc2)O)C#N)N)cn(nc1)C
• Canonical SMILES: COC(=O)c1cc(ccc1O)c1c(C#N)c(N)nc(c1C)c1cnn(c1)C
• InChI: InChI=1S/C19H17N5O3/c1-10-16(11-4-5-15(25)13(6-11)19(26)27-3)14(7-20)18(21)23-17(10)12-8-22-24(2)9-12/h4-6,8-9,25H,1-3H3,(H2,21,23)
• InChIKey: KCFJMCOXBYSNDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.28
• 极化表面积: 127.05 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.576269
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3476522
• LogD (pH = 7.4): 3.3209033
• Log P: 3.3486953
• 摩尔折射率: 112.4878 cm^3
• 极化性: 39.662506 Å^3
• 极化表面积: 127.05 Å^2
• 可自由旋转的化学键: 4