2-amino-4-(4,5-dimethylfuran-2-yl)-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 638327
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c1(c2c(c(nc(c3cn(cc3)C)c2)N)C#N)oc(c(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1oc(c(c1)C)C)c1ccn(c1)C
• InChI: InChI=1S/C17H16N4O/c1-10-6-16(22-11(10)2)13-7-15(12-4-5-21(3)9-12)20-17(19)14(13)8-18/h4-7,9H,1-3H3,(H2,19,20)
• InChIKey: WXSLPTPTYWNMRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4,5-dimethylfuran-2-yl)-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4,5-dimethylfuran-2-yl)-6-(1-methylpyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(4,5-dimethyl-2-furyl)-6-(1-methyl-1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.948845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1342373
• LogD (pH = 7.4): 3.134291
• Log P: 3.1342916
• 摩尔折射率: 86.7743 cm^3
• 极化性: 34.211918 Å^3
• 极化表面积: 80.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.88
• 极化表面积: 80.77 Å^2
• 可自由旋转的化学键: 2