6-amino-2-(2-{4-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}ethyl)pyrimidin-4-ol

• ChemBase ID: 848571
• Molecular Formular: C19H18N8O
• Molecular Mass: 374.39922
• Monoisotopic Mass: 374.16035724
• SMILES: c1(nnn(c1)CCc1nc(cc(n1)O)N)c1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: Nc1nc(CCn2nnc(c2)c2cnc(nc2)c2ccccc2C)nc(c1)O
• InChI: InChI=1S/C19H18N8O/c1-12-4-2-3-5-14(12)19-21-9-13(10-22-19)15-11-27(26-25-15)7-6-17-23-16(20)8-18(28)24-17/h2-5,8-11H,6-7H2,1H3,(H3,20,23,24,28)
• InChIKey: UBKWFIPVGLZTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(2-{4-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}ethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-amino-2-(2-{4-[2-(2-methylphenyl)pyrimidin-5-yl]-1,2,3-triazol-1-yl}ethyl)pyrimidin-4-ol
• Synonyms: 6-amino-2-(2-{4-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}ethyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.34696
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.4351008
• LogD (pH = 7.4): 3.4353566
• Log P: 3.4353647
• Molar Refractivity: 127.9945 cm^3
• Polarizability: 40.54343 Å^3
• Polar Surface Area: 128.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.3
• LOG S: -3.04
• Polar Surface Area: 128.52 Å^2
• Rotatable Bonds: 5