7-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 578242
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c12NC(=O)CC(c2ccc(n1)N)c1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)C1CC(=O)Nc2c1ccc(n2)N
• InChI: InChI=1S/C19H19N5O2/c1-26-16-5-3-12(9-13(16)11-24-8-2-7-21-24)15-10-18(25)23-19-14(15)4-6-17(20)22-19/h2-9,15H,10-11H2,1H3,(H3,20,22,23,25)
• InChIKey: MGKWPMTZEMSOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 7-amino-4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• Synonyms: 7-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-1,8-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.934397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7289201
• LogD (pH = 7.4): 2.067714
• Log P: 2.0744205
• Molar Refractivity: 111.9792 cm^3
• Polarizability: 36.842182 Å^3
• Polar Surface Area: 95.06 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -3.12
• Polar Surface Area: 95.06 Å^2