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

• ChemBase编号: 397927
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(c(c(nc(c2cn(cc2)C)c1)N)C#N)c1c(cc2c(c1)OCO2)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc2OCOc2cc1OC)c1ccn(c1)C
• InChI: InChI=1S/C19H16N4O3/c1-23-4-3-11(9-23)15-5-12(14(8-20)19(21)22-15)13-6-17-18(26-10-25-17)7-16(13)24-2/h3-7,9H,10H2,1-2H3,(H2,21,22)
• InChIKey: OHQPIBJFBRSYFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.166548
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8263235
• LogD (pH = 7.4): 2.8266208
• Log P: 2.8266246
• 摩尔折射率: 96.4226 cm^3
• 极化性: 38.759537 Å^3
• 极化表面积: 95.32 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: 1
• Log P: 3.14
• LOG S: -4.69
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3