N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase ID: 442568
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H21N5O3/c1-8-12(14(22)17-15(23)16-8)7-13(21)20(4)6-5-11-9(2)18-19-10(11)3/h5-7H2,1-4H3,(H,18,19)(H2,16,17,22,23)
• InChIKey: VJWPELOJTCHNKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937784
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8480901
• LogD (pH = 7.4): -0.8459672
• Log P: -0.84468156
• Molar Refractivity: 86.8237 cm^3
• Polarizability: 31.810947 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.7
• LOG S: -2.13
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 5