N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase ID: 471044
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(C(c1c([nH]nc1C)C)C)C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C15H21N5O3/c1-8-13(9(2)18-17-8)10(3)19(4)12(21)6-11-7-16-15(23)20(5)14(11)22/h7,10H,6H2,1-5H3,(H,16,23)(H,17,18)
• InChIKey: YVUKSBNKKYFFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• Synonyms: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.557954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6978781
• LogD (pH = 7.4): -0.695497
• Log P: -0.6951644
• Molar Refractivity: 85.5651 cm^3
• Polarizability: 31.808971 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.52
• LOG S: -1.97
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 4