2-amino-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 618484
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c1(c(c(nc(c1)c1c[nH]cc1)N)C#N)c1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1c1cc(nc(c1C#N)N)c1cc[nH]c1
• InChI: InChI=1S/C20H18N4O3/c1-25-17-9-19-18(26-5-2-6-27-19)8-14(17)13-7-16(12-3-4-23-11-12)24-20(22)15(13)10-21/h3-4,7-9,11,23H,2,5-6H2,1H3,(H2,22,24)
• InChIKey: LDGBDKJZUGXYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-(1H-pyrrol-3-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.167076
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5524886
• LogD (pH = 7.4): 2.5528033
• Log P: 2.5528073
• Molar Refractivity: 101.5818 cm^3
• Polarizability: 40.68885 Å^3
• Polar Surface Area: 106.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.56
• LOG S: -4.29
• Polar Surface Area: 106.18 Å^2
• Rotatable Bonds: 3