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

• ChemBase编号: 851602
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1(c(c2oc(cc2)CO)cc(nc1N)c1cc(c(cc1)OC)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CO)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H17N3O4/c1-24-17-5-3-11(7-18(17)25-2)15-8-13(14(9-20)19(21)22-15)16-6-4-12(10-23)26-16/h3-8,23H,10H2,1-2H3,(H2,21,22)
• InChIKey: IILHVPLXPOTCQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.745328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9549805
• LogD (pH = 7.4): 1.9550565
• Log P: 1.9550576
• 摩尔折射率: 96.5477 cm^3
• 极化性: 38.66688 Å^3
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.94
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 5