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

• ChemBase ID: 552857
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(c(c2c(nc1N)CCC(C2)N)c1cc(Cn2nccc2)c(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)c1c(C#N)c(N)nc2c1CC(N)CC2
• InChI: InChI=1S/C21H22N6O/c1-28-19-6-3-13(9-14(19)12-27-8-2-7-25-27)20-16-10-15(23)4-5-18(16)26-21(24)17(20)11-22/h2-3,6-9,15H,4-5,10,12,23H2,1H3,(H2,24,26)
• InChIKey: HGZRJZKBWJDRDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1675423
• LogD (pH = 7.4): -0.6055464
• Log P: 1.8516582
• Molar Refractivity: 120.1374 cm^3
• Polarizability: 42.041695 Å^3
• Polar Surface Area: 115.77 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: 2.08
• LOG S: -2.96
• Polar Surface Area: 115.77 Å^2
• Rotatable Bonds: 4