3-[(4-{[(1-cyclopropyl-1H-imidazol-5-yl)methyl]amino}-6-methylpyrimidin-2-yl)amino]phenol

• ChemBase ID: 646308
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(nc(cc(n1)C)NCc1n(C2CC2)cnc1)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(NCc2cncn2C2CC2)cc(n1)C
• InChI: InChI=1S/C18H20N6O/c1-12-7-17(20-10-15-9-19-11-24(15)14-5-6-14)23-18(21-12)22-13-3-2-4-16(25)8-13/h2-4,7-9,11,14,25H,5-6,10H2,1H3,(H2,20,21,22,23)
• InChIKey: BVAUYKMNJYIKIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-{[(1-cyclopropyl-1H-imidazol-5-yl)methyl]amino}-6-methylpyrimidin-2-yl)amino]phenol
• IUPAC Traditional name: 3-[(4-{[(3-cyclopropylimidazol-4-yl)methyl]amino}-6-methylpyrimidin-2-yl)amino]phenol
• Synonyms: 3-[(4-{[(1-cyclopropyl-1H-imidazol-5-yl)methyl]amino}-6-methylpyrimidin-2-yl)amino]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.631088
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6692416
• LogD (pH = 7.4): 2.170047
• Log P: 2.2787325
• Molar Refractivity: 97.787 cm^3
• Polarizability: 35.74096 Å^3
• Polar Surface Area: 87.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.88
• LOG S: -3.58
• Polar Surface Area: 87.89 Å^2
• Rotatable Bonds: 6