5-[6-amino-5-cyano-4-(5-methylfuran-2-yl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 696853
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c1(c(c([nH]c1C)c1nc(c(c(c2oc(cc2)C)c1)C#N)N)C)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)C)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C18H16N4O3/c1-8-4-5-14(25-8)11-6-13(22-17(20)12(11)7-19)16-9(2)15(18(23)24)10(3)21-16/h4-6,21H,1-3H3,(H2,20,22)(H,23,24)
• InChIKey: DLTDXOYVPPEQRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-amino-5-cyano-4-(5-methylfuran-2-yl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 5-[6-amino-5-cyano-4-(5-methylfuran-2-yl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• 别名: 5-[6-amino-5-cyano-4-(5-methyl-2-furyl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1724832
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.3743984
• LogD (pH = 7.4): -0.7642012
• Log P: 2.5359006
• 摩尔折射率: 94.161 cm^3
• 极化性: 36.495087 Å^3
• 极化表面积: 128.93 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: 5
• 质子供体: 3
• Log P: 3.86
• LOG S: -5.21
• 极化表面积: 128.93 Å^2
• 可自由旋转的化学键: 3