N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 694726
• Molecular Formular: C22H21N5O3
• Molecular Mass: 403.43384
• Monoisotopic Mass: 403.16443956
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1)NC(=O)c1c(=O)[nH]cnc1
• Canonical SMILES: CC(Oc1ccc2c(c1)n(Cc1ccccc1)nc2NC(=O)c1cnc[nH]c1=O)C
• InChI: InChI=1S/C22H21N5O3/c1-14(2)30-16-8-9-17-19(10-16)27(12-15-6-4-3-5-7-15)26-20(17)25-22(29)18-11-23-13-24-21(18)28/h3-11,13-14H,12H2,1-2H3,(H,23,24,28)(H,25,26,29)
• InChIKey: OWKWDBKKHCYCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1-benzyl-6-isopropoxyindazol-3-yl)-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-(1-benzyl-6-isopropoxy-1H-indazol-3-yl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.145674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8450525
• LogD (pH = 7.4): 2.8382938
• Log P: 2.8451426
• Molar Refractivity: 124.9986 cm^3
• Polarizability: 43.566074 Å^3
• Polar Surface Area: 97.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.61
• LOG S: -4.37
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 6