6-amino-2-{2-[4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol

• ChemBase ID: 674713
• Molecular Formular: C16H16N6O4
• Molecular Mass: 356.33604
• Monoisotopic Mass: 356.12330302
• SMILES: c1(nnn(c1)CCc1nc(cc(n1)O)N)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nnn(c1)CCc1nc(N)cc(n1)O
• InChI: InChI=1S/C16H16N6O4/c1-24-11-4-9(5-12-16(11)26-8-25-12)10-7-22(21-20-10)3-2-14-18-13(17)6-15(23)19-14/h4-7H,2-3,8H2,1H3,(H3,17,18,19,23)
• InChIKey: DBQKNOMXNUFIHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-{2-[4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol
• IUPAC Traditional name: 6-amino-2-{2-[4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol
• Synonyms: 6-amino-2-{2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.346961
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.9965044
• LogD (pH = 7.4): 1.9967552
• Log P: 1.9967632
• Molar Refractivity: 103.108 cm^3
• Polarizability: 35.332226 Å^3
• Polar Surface Area: 130.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.62
• LOG S: -2.33
• Polar Surface Area: 130.43 Å^2
• Rotatable Bonds: 5