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

• ChemBase ID: 419717
• Molecular Formular: C20H15N3O4
• Molecular Mass: 361.3508
• Monoisotopic Mass: 361.10625598
• SMILES: c1(c(c(nc(c1)c1cc(O)ccc1)N)C#N)c1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1c1cc(nc(c1C#N)N)c1cccc(c1)O
• InChI: InChI=1S/C20H15N3O4/c1-25-17-8-19-18(26-10-27-19)7-14(17)13-6-16(23-20(22)15(13)9-21)11-3-2-4-12(24)5-11/h2-8,24H,10H2,1H3,(H2,22,23)
• InChIKey: ZQXRCCBANMKULP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(3-hydroxyphenyl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(3-hydroxyphenyl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(3-hydroxyphenyl)-4-(6-methoxy-1,3-benzodioxol-5-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.339682
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.2189815
• LogD (pH = 7.4): 3.2145624
• Log P: 3.219499
• Molar Refractivity: 98.748 cm^3
• Polarizability: 39.891678 Å^3
• Polar Surface Area: 110.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.4
• LOG S: -4.42
• Polar Surface Area: 110.62 Å^2
• Rotatable Bonds: 3