2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)formamido]acetic acid

• ChemBase ID: 771856
• Molecular Formular: C14H17N5O5
• Molecular Mass: 335.31528
• Monoisotopic Mass: 335.12296867
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1c([nH]nc1C)C)C(=O)O)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C14H17N5O5/c1-6-10(7(2)17-16-6)11(13(22)23)15-12(21)8-5-9(20)19(4)14(24)18(8)3/h5,11H,1-4H3,(H,15,21)(H,16,17)(H,22,23)
• InChIKey: LCRNBCMPUYWFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)formamido]acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)formamido]acetic acid
• Synonyms: {[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]amino}(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.650806
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.4116266
• LogD (pH = 7.4): -4.7189097
• Log P: -1.910457
• Molar Refractivity: 83.658 cm^3
• Polarizability: 30.639935 Å^3
• Polar Surface Area: 135.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.21
• LOG S: -3.13
• Polar Surface Area: 139.08 Å^2
• Rotatable Bonds: 4