2-methyl-6-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase ID: 708199
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)C1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H25N3O2/c1-14-22-19(13-20(25)23-14)16-8-10-24(11-9-16)21(26)18-7-6-15-4-2-3-5-17(15)12-18/h2-5,13,16,18H,6-12H2,1H3,(H,22,23,25)
• InChIKey: QRDJYZYAUZHFOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• Synonyms: 2-methyl-6-[1-(1,2,3,4-tetrahydro-2-naphthalenylcarbonyl)-4-piperidinyl]-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6320157
• LogD (pH = 7.4): 3.6320174
• Log P: 3.632028
• Molar Refractivity: 101.3665 cm^3
• Polarizability: 38.66527 Å^3
• Polar Surface Area: 66.32 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: 2.04
• LOG S: -3.5
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2