N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 502168
• Molecular Formular: C15H15N5O3
• Molecular Mass: 313.3113
• Monoisotopic Mass: 313.11748937
• SMILES: n1n(c2c(c1CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)nn2C
• InChI: InChI=1S/C15H15N5O3/c1-8-3-4-12-9(5-8)11(19-20(12)2)7-16-14(22)10-6-13(21)18-15(23)17-10/h3-6H,7H2,1-2H3,(H,16,22)(H2,17,18,21,23)
• InChIKey: XXLRSJYACQKWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(1,5-dimethylindazol-3-yl)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: -0.044826712
• Molar Refractivity: 94.3562 cm^3
• Polarizability: 31.893578 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.81801
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.04503979
• LogD (pH = 7.4): -0.060916245

供应商提供(Chembridge)

• Log P: 0.24
• LOG S: -3.0
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 3