3-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea

• ChemBase ID: 855215
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c12[nH]c(=O)cc(c1ccc(c2)NC(=O)NC1CN(c2nccnc2)CCC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]c(=O)cc2C)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C20H22N6O2/c1-13-9-19(27)25-17-10-14(4-5-16(13)17)23-20(28)24-15-3-2-8-26(12-15)18-11-21-6-7-22-18/h4-7,9-11,15H,2-3,8,12H2,1H3,(H,25,27)(H2,23,24,28)
• InChIKey: YNPDUPFRPYQJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• IUPAC Traditional name: 3-(4-methyl-2-oxo-1H-quinolin-7-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• Synonyms: N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N'-(1-pyrazin-2-ylpiperidin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.141037
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5587099
• LogD (pH = 7.4): 1.5588176
• Log P: 1.5588198
• Molar Refractivity: 109.7261 cm^3
• Polarizability: 39.601875 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 3
• Log P: 1.86
• LOG S: -3.55