N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 476588
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCc1cc(n[nH]1)C(C)(C)C
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C14H19N5O3/c1-14(2,3)10-5-8(17-18-10)6-15-11(20)9-7-19(4)13(22)16-12(9)21/h5,7H,6H2,1-4H3,(H,15,20)(H,17,18)(H,16,21,22)
• InChIKey: HVGUPHODHWLPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.976991
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.25122008
• LogD (pH = 7.4): 0.24069771
• Log P: 0.25192642
• Molar Refractivity: 80.1306 cm^3
• Polarizability: 30.05594 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.64
• LOG S: -2.19
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 4