2-cyclopropyl-6-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}pyrimidin-4-ol

• ChemBase ID: 843054
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(nc(cc(n1)CN1CCC(c2ncc(cc2)C)(CC1)O)O)C1CC1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1cc(O)nc(n1)C1CC1
• InChI: InChI=1S/C19H24N4O2/c1-13-2-5-16(20-11-13)19(25)6-8-23(9-7-19)12-15-10-17(24)22-18(21-15)14-3-4-14/h2,5,10-11,14,25H,3-4,6-9,12H2,1H3,(H,21,22,24)
• InChIKey: NMJNURKODDDDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}pyrimidin-4-ol
• IUPAC Traditional name: 2-cyclopropyl-6-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}pyrimidin-4-ol
• Synonyms: 2-cyclopropyl-6-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.892137
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4253813
• LogD (pH = 7.4): 2.2052536
• Log P: 2.2334368
• Molar Refractivity: 95.7996 cm^3
• Polarizability: 36.78661 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.49
• LOG S: 0.47
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 4