6-({4-[1-(2-hydroxybutyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-2-methylpyrimidin-4-ol

• ChemBase ID: 740111
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(cn(nc1)CC(O)CC)C1=CCN(Cc2nc(nc(c2)O)C)CC1
• Canonical SMILES: CCC(Cn1ncc(c1)C1=CCN(CC1)Cc1cc(O)nc(n1)C)O
• InChI: InChI=1S/C18H25N5O2/c1-3-17(24)12-23-10-15(9-19-23)14-4-6-22(7-5-14)11-16-8-18(25)21-13(2)20-16/h4,8-10,17,24H,3,5-7,11-12H2,1-2H3,(H,20,21,25)
• InChIKey: FBIMZFHBSBVUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({4-[1-(2-hydroxybutyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-({4-[1-(2-hydroxybutyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)-2-methylpyrimidin-4-ol
• Synonyms: 6-{[4-[1-(2-hydroxybutyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.95922
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1462268
• LogD (pH = 7.4): 1.8370987
• Log P: 1.8593395
• Molar Refractivity: 109.2817 cm^3
• Polarizability: 36.900944 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.4
• LOG S: -1.89
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6