2-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 773538
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(Cn2nccc2)c(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C20H20N6O/c1-27-18-4-3-13(9-14(18)12-26-8-2-6-24-26)19-15(10-21)20(22)25-17-5-7-23-11-16(17)19/h2-4,6,8-9,23H,5,7,11-12H2,1H3,(H2,22,25)
• InChIKey: ZMELBCIFNHLGOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.532091
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4608953
• LogD (pH = 7.4): -0.12777527
• Log P: 1.6471492
• Molar Refractivity: 115.7318 cm^3
• Polarizability: 40.274334 Å^3
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -2.27
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 4