2-(4-{[2-hydroxy-3-(pyrrolidin-1-yl)propyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase ID: 362235
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(nc(cc(n1)C)NCC(CN1CCCC1)O)c1c(O)cccc1
• Canonical SMILES: OC(CN1CCCC1)CNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H24N4O2/c1-13-10-17(19-11-14(23)12-22-8-4-5-9-22)21-18(20-13)15-6-2-3-7-16(15)24/h2-3,6-7,10,14,23-24H,4-5,8-9,11-12H2,1H3,(H,19,20,21)
• InChIKey: ZHDQNLBYMOYVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-hydroxy-3-(pyrrolidin-1-yl)propyl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC Traditional name: 2-(4-{[2-hydroxy-3-(pyrrolidin-1-yl)propyl]amino}-6-methylpyrimidin-2-yl)phenol
• Synonyms: 2-{4-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]-6-methylpyrimidin-2-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.337091
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0937307
• LogD (pH = 7.4): 0.60946345
• Log P: 0.7662287
• Molar Refractivity: 106.7357 cm^3
• Polarizability: 36.62733 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.01
• LOG S: -0.02
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6