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

• ChemBase编号: 576362
• 分子式: C19H14N4O2
• 平均质量: 330.34006
• 单一同位素质量: 330.11167571
• SMILES: c1(cn2c(c1)cccc2)c1nc(c(c(c2oc(cc2)CO)c1)C#N)N
• Canonical SMILES: OCc1ccc(o1)c1cc(nc(c1C#N)N)c1cc2n(c1)cccc2
• InChI: InChI=1S/C19H14N4O2/c20-9-16-15(18-5-4-14(11-24)25-18)8-17(22-19(16)21)12-7-13-3-1-2-6-23(13)10-12/h1-8,10,24H,11H2,(H2,21,22)
• InChIKey: ZDWXKVUIZRXVRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.745249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9068775
• LogD (pH = 7.4): 1.9069135
• Log P: 1.9069142
• 摩尔折射率: 95.704 cm^3
• 极化性: 38.201534 Å^3
• 极化表面积: 100.48 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: 2
• Log P: 3.02
• LOG S: -4.45
• 极化表面积: 100.48 Å^2
• 可自由旋转的化学键: 3