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

• ChemBase ID: 771104
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC(n1nc(cc1C)C)C)C
• Canonical SMILES: Cc1cc(n(n1)C(CNC(=O)c1cc(=O)n(c(=O)n1C)C)C)C
• InChI: InChI=1S/C15H21N5O3/c1-9-6-10(2)20(17-9)11(3)8-16-14(22)12-7-13(21)19(5)15(23)18(12)4/h6-7,11H,8H2,1-5H3,(H,16,22)
• InChIKey: WQGQFPYPYNIFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.965107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38928023
• LogD (pH = 7.4): -0.3865267
• Log P: -0.38649148
• Molar Refractivity: 96.9393 cm^3
• Polarizability: 31.81204 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.16
• Polar Surface Area: 90.92 Å^2
• Rotatable Bonds: 4