4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]benzamide

• ChemBase ID: 463972
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCc2[nH]c(=O)cc(n2)C)cc1
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc(cc2)Cn2nc(cc2C)C)[nH]c(=O)c1
• InChI: InChI=1S/C20H23N5O2/c1-13-11-19(26)23-18(22-13)8-9-21-20(27)17-6-4-16(5-7-17)12-25-15(3)10-14(2)24-25/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,27)(H,22,23,26)
• InChIKey: WLYUUYYNZNPECJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.247033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1593035
• LogD (pH = 7.4): 1.1566929
• Log P: 1.1621574
• Molar Refractivity: 116.5994 cm^3
• Polarizability: 38.712227 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -2.93
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6