2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 474825
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: n1c(N2CC(N(Cc3nc(ccc3)C)CC2)CCO)cc(nc1N)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H26N6O/c1-13-4-3-5-15(20-13)11-23-7-8-24(12-16(23)6-9-25)17-10-14(2)21-18(19)22-17/h3-5,10,16,25H,6-9,11-12H2,1-2H3,(H2,19,21,22)
• InChIKey: GAVPUBFVTULOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-{4-(2-amino-6-methyl-4-pyrimidinyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.888296
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.1438649
• LogD (pH = 7.4): -0.0105556715
• Log P: 0.7298542
• Molar Refractivity: 100.1053 cm^3
• Polarizability: 37.345867 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.52
• LOG S: 0.17
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5