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

• ChemBase编号: 605537
• 分子式: C20H16N4O4
• 平均质量: 376.36544
• 单一同位素质量: 376.11715501
• SMILES: c1(c(c(nc(c1)c1cnc(cc1)OC)N)C#N)c1c(cc2c(c1)OCO2)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc2OCOc2cc1OC)c1ccc(nc1)OC
• InChI: InChI=1S/C20H16N4O4/c1-25-16-7-18-17(27-10-28-18)6-13(16)12-5-15(24-20(22)14(12)8-21)11-3-4-19(26-2)23-9-11/h3-7,9H,10H2,1-2H3,(H2,22,24)
• InChIKey: ZURKSWQBXOHITD-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-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-6-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile
• 别名: 6-amino-6'-methoxy-4-(6-methoxy-1,3-benzodioxol-5-yl)-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.165588
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.741733
• LogD (pH = 7.4): 2.7421727
• Log P: 2.7421782
• 摩尔折射率: 101.3869 cm^3
• 极化性: 40.907093 Å^3
• 极化表面积: 112.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.08
• 极化表面积: 112.51 Å^2
• 可自由旋转的化学键: 4