2-amino-4-[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 791052
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)n(c2ccc(cc2)OC)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccn1c1ccc(cc1)OC)CNCC2
• InChI: InChI=1S/C20H19N5O/c1-26-14-6-4-13(5-7-14)25-10-2-3-18(25)19-15(11-21)20(22)24-17-8-9-23-12-16(17)19/h2-7,10,23H,8-9,12H2,1H3,(H2,22,24)
• InChIKey: KBEPJHJCWSBVAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[1-(4-methoxyphenyl)pyrrol-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.397179
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7253777
• LogD (pH = 7.4): 0.623072
• Log P: 2.3763359
• Molar Refractivity: 111.8457 cm^3
• Polarizability: 40.119335 Å^3
• Polar Surface Area: 88.89 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: 2.94
• LOG S: -3.49
• Polar Surface Area: 88.89 Å^2
• Rotatable Bonds: 3