6-[1-(7-chloroquinolin-4-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase ID: 350675
• Molecular Formular: C19H19ClN4O
• Molecular Mass: 354.83336
• Monoisotopic Mass: 354.12473893
• SMILES: N1(c2c3c(cc(cc3)Cl)ncc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Clc1ccc2c(c1)nccc2N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H19ClN4O/c1-12-22-16(10-19(25)23-12)13-3-2-8-24(11-13)18-6-7-21-17-9-14(20)4-5-15(17)18/h4-7,9-10,13H,2-3,8,11H2,1H3,(H,22,23,25)
• InChIKey: IWJYNMVOTVXVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(7-chloroquinolin-4-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(7-chloroquinolin-4-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• Synonyms: 6-[1-(7-chloro-4-quinolinyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.67149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.222128
• LogD (pH = 7.4): 4.190902
• Log P: 4.3871684
• Molar Refractivity: 99.0295 cm^3
• Polarizability: 38.513836 Å^3
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -3.95
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 2