8-methoxy-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 819508
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: C1(C(=O)N2CCN(c3ncccn3)CC2)c2c(NC(=O)C1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H21N5O3/c1-27-15-5-2-4-13-14(12-16(25)22-17(13)15)18(26)23-8-10-24(11-9-23)19-20-6-3-7-21-19/h2-7,14H,8-12H2,1H3,(H,22,25)
• InChIKey: HPBGWKYCHDPUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 8-methoxy-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 8-methoxy-4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -3.25

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.209497
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.71349746
• LogD (pH = 7.4): 0.7155839
• Log P: 0.71561706
• Molar Refractivity: 101.6635 cm^3
• Polarizability: 37.50998 Å^3
• Polar Surface Area: 87.66 Å^2