2-[(2-amino-6-{methyl[(3-methylthiophen-2-yl)methyl]amino}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 843480
• Molecular Formular: C13H19N5OS
• Molecular Mass: 293.38786
• Monoisotopic Mass: 293.13103125
• SMILES: n1c(cc(nc1N)NCCO)N(Cc1c(ccs1)C)C
• Canonical SMILES: OCCNc1cc(nc(n1)N)N(Cc1sccc1C)C
• InChI: InChI=1S/C13H19N5OS/c1-9-3-6-20-10(9)8-18(2)12-7-11(15-4-5-19)16-13(14)17-12/h3,6-7,19H,4-5,8H2,1-2H3,(H3,14,15,16,17)
• InChIKey: VPOFYKZBTQIHCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-6-{methyl[(3-methylthiophen-2-yl)methyl]amino}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-amino-6-{methyl[(3-methylthiophen-2-yl)methyl]amino}pyrimidin-4-yl)amino]ethanol
• Synonyms: 2-[(2-amino-6-{methyl[(3-methyl-2-thienyl)methyl]amino}pyrimidin-4-yl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.571113
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.75258076
• LogD (pH = 7.4): 1.9906007
• Log P: 2.1300066
• Molar Refractivity: 85.4541 cm^3
• Polarizability: 29.974543 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.49
• LOG S: -3.47
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6