2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(1H-indol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 465269
• 分子式: C19H14N4O2
• 平均质量: 330.34006
• 单一同位素质量: 330.11167571
• SMILES: c1(c2nc(c(c(c3oc(cc3)CO)c2)C#N)N)c[nH]c2c1cccc2
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CO)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H14N4O2/c20-8-14-13(18-6-5-11(10-24)25-18)7-17(23-19(14)21)15-9-22-16-4-2-1-3-12(15)16/h1-7,9,22,24H,10H2,(H2,21,23)
• InChIKey: NOQSUWUSBCZZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(1H-indol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(1H-indol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[5-(hydroxymethyl)-2-furyl]-6-(1H-indol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.709099
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.369135
• LogD (pH = 7.4): 2.3691616
• Log P: 2.369162
• 摩尔折射率: 94.7078 cm^3
• 极化性: 38.911118 Å^3
• 极化表面积: 111.86 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: 4
• 质子供体: 3
• Log P: 2.68
• LOG S: -4.16
• 极化表面积: 111.86 Å^2
• 可自由旋转的化学键: 3