6-amino-2-(2-{4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}ethyl)pyrimidin-4-ol

• ChemBase ID: 778558
• Molecular Formular: C21H21N7O
• Molecular Mass: 387.43774
• Monoisotopic Mass: 387.18075833
• SMILES: c1(c2c(ncn2CCc2nc(cc(n2)O)N)c2ccccc2)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1n(CCc2nc(N)cc(n2)O)cnc1c1ccccc1
• InChI: InChI=1S/C21H21N7O/c1-2-9-28-13-16(12-24-28)21-20(15-6-4-3-5-7-15)23-14-27(21)10-8-18-25-17(22)11-19(29)26-18/h2-7,11-14H,1,8-10H2,(H3,22,25,26,29)
• InChIKey: BUGQLUMHOSRLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(2-{4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}ethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-amino-2-(2-{4-phenyl-5-[1-(prop-2-en-1-yl)pyrazol-4-yl]imidazol-1-yl}ethyl)pyrimidin-4-ol
• Synonyms: 2-{2-[5-(1-allyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-6-aminopyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.353004
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.180291
• LogD (pH = 7.4): 3.3201714
• Log P: 3.3223345
• Molar Refractivity: 124.5488 cm^3
• Polarizability: 44.22441 Å^3
• Polar Surface Area: 107.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 3.07
• LOG S: -4.65
• Polar Surface Area: 107.67 Å^2