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

• ChemBase ID: 414919
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n(c(=O)n1C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H21N5O3/c1-9-11(10(2)17-16-9)6-7-18(3)14(22)12-8-13(21)20(5)15(23)19(12)4/h8H,6-7H2,1-5H3,(H,16,17)
• InChIKey: IMGOCLNHZYURCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49504605
• LogD (pH = 7.4): -0.49169594
• Log P: -0.49165305
• Molar Refractivity: 87.4798 cm^3
• Polarizability: 31.810947 Å^3
• Polar Surface Area: 89.61 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: 0.52
• LOG S: -1.97
• Polar Surface Area: 92.99 Å^2
• Rotatable Bonds: 4