2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 744416
• Molecular Formular: C19H16N4O2
• Molecular Mass: 332.35594
• Monoisotopic Mass: 332.12732577
• SMILES: c1(c(c(nc(c1)c1c[nH]cc1)N)C#N)c1cc2c(cc1C)OCCO2
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc2OCCOc2cc1C)c1cc[nH]c1
• InChI: InChI=1S/C19H16N4O2/c1-11-6-17-18(25-5-4-24-17)8-13(11)14-7-16(12-2-3-22-10-12)23-19(21)15(14)9-20/h2-3,6-8,10,22H,4-5H2,1H3,(H2,21,23)
• InChIKey: ATNFEQQLLAZWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-3-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.169725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1630623
• LogD (pH = 7.4): 3.1639292
• Log P: 3.1639402
• Molar Refractivity: 95.2944 cm^3
• Polarizability: 38.107563 Å^3
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -4.48
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 2