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

• ChemBase ID: 671997
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O2/c1-14-11-15(2)24(19(26)22-14)10-8-20-18(25)17-6-3-5-16(12-17)13-23-9-4-7-21-23/h3-7,9,11-12H,8,10,13H2,1-2H3,(H,20,25)
• InChIKey: JXCYEMRSYQLEGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.908006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0636643
• LogD (pH = 7.4): 1.0637863
• Log P: 1.0637878
• Molar Refractivity: 111.8512 cm^3
• Polarizability: 37.030907 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.1
• LOG S: -3.16
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6