3-[(4-methyl-6-{[1-(1,3-thiazol-2-yl)propyl]amino}pyrimidin-2-yl)amino]phenol

• ChemBase ID: 441528
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(nc(NC(c2nccs2)CC)cc(n1)C)Nc1cc(O)ccc1
• Canonical SMILES: CCC(c1nccs1)Nc1cc(C)nc(n1)Nc1cccc(c1)O
• InChI: InChI=1S/C17H19N5OS/c1-3-14(16-18-7-8-24-16)21-15-9-11(2)19-17(22-15)20-12-5-4-6-13(23)10-12/h4-10,14,23H,3H2,1-2H3,(H2,19,20,21,22)
• InChIKey: RSSLBOVPXGJSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methyl-6-{[1-(1,3-thiazol-2-yl)propyl]amino}pyrimidin-2-yl)amino]phenol
• IUPAC Traditional name: 3-[(4-methyl-6-{[1-(1,3-thiazol-2-yl)propyl]amino}pyrimidin-2-yl)amino]phenol
• Synonyms: 3-[(4-methyl-6-{[1-(1,3-thiazol-2-yl)propyl]amino}pyrimidin-2-yl)amino]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.630786
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.497504
• LogD (pH = 7.4): 3.5385573
• Log P: 3.6112068
• Molar Refractivity: 96.4001 cm^3
• Polarizability: 35.679256 Å^3
• Polar Surface Area: 82.96 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: 2.87
• LOG S: -4.04
• Polar Surface Area: 82.96 Å^2
• Rotatable Bonds: 6