N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase ID: 539309
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)Cc1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C19H21N5O3/c1-13-20-10-15(19(26)22-13)7-18(25)23(2)11-14-9-21-24(12-14)16-5-4-6-17(8-16)27-3/h4-6,8-10,12H,7,11H2,1-3H3,(H,20,22,26)
• InChIKey: PUTRVMPHQIQHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetamide
• Synonyms: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2351465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30369848
• LogD (pH = 7.4): 0.29824385
• Log P: 0.30382332
• Molar Refractivity: 101.0263 cm^3
• Polarizability: 38.6796 Å^3
• Polar Surface Area: 88.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -3.32
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 6