2-methyl-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 623686
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-14-21-12-18(19(25)22-14)20(26)23-10-7-17(8-11-23)24-9-6-15-4-2-3-5-16(15)13-24/h2-5,12,17H,6-11,13H2,1H3,(H,21,22,25)
• InChIKey: QJWIDBPSETULRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-methylpyrimidin-4-ol
• Synonyms: 5-{[4-(3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl]carbonyl}-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.019803
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5658052
• LogD (pH = 7.4): 1.1457171
• Log P: 2.592385
• Molar Refractivity: 101.8862 cm^3
• Polarizability: 38.065884 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -2.62
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2