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

• ChemBase ID: 788811
• Molecular Formular: C18H18N8O
• Molecular Mass: 362.38852
• Monoisotopic Mass: 362.16035724
• SMILES: c1(nnn(c1)CCc1nc(cc(n1)O)N)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: Nc1nc(CCn2nnc(c2)c2ccc(cc2C)n2cccn2)nc(c1)O
• InChI: InChI=1S/C18H18N8O/c1-12-9-13(26-7-2-6-20-26)3-4-14(12)15-11-25(24-23-15)8-5-17-21-16(19)10-18(27)22-17/h2-4,6-7,9-11H,5,8H2,1H3,(H3,19,21,22,27)
• InChIKey: GRCIZHIXYZFTKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.346961
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.999543
• LogD (pH = 7.4): 2.9998496
• Log P: 2.9998584
• Molar Refractivity: 114.2808 cm^3
• Polarizability: 39.122036 Å^3
• Polar Surface Area: 120.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.1
• LOG S: -2.78
• Polar Surface Area: 120.56 Å^2
• Rotatable Bonds: 5