3-({4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-yl}amino)phenol

• ChemBase ID: 857438
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1c(N2CC(Cn3cncc3)CCC2)cc(nc1Nc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)Nc1nc(cc(n1)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H24N6O/c1-15-10-19(24-20(22-15)23-17-5-2-6-18(27)11-17)26-8-3-4-16(13-26)12-25-9-7-21-14-25/h2,5-7,9-11,14,16,27H,3-4,8,12-13H2,1H3,(H,22,23,24)
• InChIKey: STNUSJPLMHTIBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-yl}amino)phenol
• IUPAC Traditional name: 3-({4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-yl}amino)phenol
• Synonyms: 3-({4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-yl}amino)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.631365
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4966991
• LogD (pH = 7.4): 2.9798267
• Log P: 3.1159995
• Molar Refractivity: 106.5607 cm^3
• Polarizability: 39.422886 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -4.88
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5