2-{3,5-dimethyl-4-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-amido]-1H-pyrazol-1-yl}acetic acid

• ChemBase ID: 601804
• Molecular Formular: C16H21N5O4
• Molecular Mass: 347.36904
• Monoisotopic Mass: 347.15935418
• SMILES: n1(nc(c(c1C)NC(=O)c1nc(=O)[nH]c(c1)CC(C)C)C)CC(=O)O
• Canonical SMILES: CC(Cc1[nH]c(=O)nc(c1)C(=O)Nc1c(C)nn(c1C)CC(=O)O)C
• InChI: InChI=1S/C16H21N5O4/c1-8(2)5-11-6-12(18-16(25)17-11)15(24)19-14-9(3)20-21(10(14)4)7-13(22)23/h6,8H,5,7H2,1-4H3,(H,19,24)(H,22,23)(H,17,18,25)
• InChIKey: UMYIGGRBWQAVIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-4-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-amido]-1H-pyrazol-1-yl}acetic acid
• IUPAC Traditional name: {3,5-dimethyl-4-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-amido]pyrazol-1-yl}acetic acid
• Synonyms: (4-{[(6-isobutyl-2-oxo-1,2-dihydropyrimidin-4-yl)carbonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5948088
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3029377
• LogD (pH = 7.4): -2.6817718
• Log P: 0.39755735
• Molar Refractivity: 103.8494 cm^3
• Polarizability: 33.719154 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.14
• LOG S: -2.07
• Polar Surface Area: 129.97 Å^2
• Rotatable Bonds: 6