3-{[(5-methylpyrazin-2-yl)methyl]amino}-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase ID: 550321
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: N1(C(=O)CCNCc2ncc(nc2)C)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCNCc1cnc(cn1)C
• InChI: InChI=1S/C18H22N4O/c1-14-11-21-16(13-20-14)12-19-9-8-18(23)22-10-4-6-15-5-2-3-7-17(15)22/h2-3,5,7,11,13,19H,4,6,8-10,12H2,1H3
• InChIKey: SRXIOPFPGQZVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-methylpyrazin-2-yl)methyl]amino}-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-{[(5-methylpyrazin-2-yl)methyl]amino}propan-1-one
• Synonyms: 3-(3,4-dihydroquinolin-1(2H)-yl)-N-[(5-methylpyrazin-2-yl)methyl]-3-oxopropan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.948427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2564363
• LogD (pH = 7.4): 0.40134856
• Log P: 0.806913
• Molar Refractivity: 89.1493 cm^3
• Polarizability: 34.77489 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -2.89
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5