N2-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N2,N3,N3-trimethylpyrazine-2,3-diamine

• ChemBase ID: 863007
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1(ncc(c1)CN(c1c(nccn1)N(C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(c1nccnc1N(C)C)C
• InChI: InChI=1S/C18H22N6O/c1-22(2)17-18(20-9-8-19-17)23(3)12-14-11-21-24(13-14)15-6-5-7-16(10-15)25-4/h5-11,13H,12H2,1-4H3
• InChIKey: MKSITMMOHFCIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N2,N3,N3-trimethylpyrazine-2,3-diamine
• IUPAC Traditional name: N2-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N2,N3,N3-trimethylpyrazine-2,3-diamine
• Synonyms: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,N',N'-trimethyl-2,3-pyrazinediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5949085
• LogD (pH = 7.4): 2.5955164
• Log P: 2.595524
• Molar Refractivity: 100.6659 cm^3
• Polarizability: 37.365982 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.18
• LOG S: -4.38
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6