N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase ID: 744122
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1nc(=O)[nH]c(c1)CC(C)C
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1cc(CC(C)C)[nH]c(=O)n1)C)CC
• InChI: InChI=1S/C18H27N5O2/c1-6-14(7-2)23-16(12(5)10-19-23)22-17(24)15-9-13(8-11(3)4)20-18(25)21-15/h9-11,14H,6-8H2,1-5H3,(H,22,24)(H,20,21,25)
• InChIKey: BXFVUKKMBVVPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• Synonyms: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.127271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3086824
• LogD (pH = 7.4): 3.3080268
• Log P: 3.3087478
• Molar Refractivity: 110.5335 cm^3
• Polarizability: 36.78318 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -3.02
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 7