6-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase ID: 708651
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1c(cc(nc1C)C1CCN(Cc2cnc(nc2)C2CCCCC2)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-15-24-19(11-20(27)25-15)17-7-9-26(10-8-17)14-16-12-22-21(23-13-16)18-5-3-2-4-6-18/h11-13,17-18H,2-10,14H2,1H3,(H,24,25,27)
• InChIKey: FAXWKKSKZCOVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 40.72288 Å^3
• Polar Surface Area: 75.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.693651
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7070638
• LogD (pH = 7.4): 3.3917816
• Log P: 3.8147857
• Molar Refractivity: 107.0624 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 75.03 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 0.57
• LOG S: -1.36