4-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 528041
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N4O3/c1-12-21-17(11-19(26)22-12)13-6-8-24(9-7-13)20(27)15-10-18(25)23-16-5-3-2-4-14(15)16/h2-5,10-11,13H,6-9H2,1H3,(H,23,25)(H,21,22,26)
• InChIKey: DNACAFBIMOZIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 4-{[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.983084
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3285494
• LogD (pH = 7.4): 2.3285506
• Log P: 2.3285618
• Molar Refractivity: 102.8648 cm^3
• Polarizability: 37.86816 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.15
• LOG S: -3.04
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 2