6-(difluoromethyl)-2-[4-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 479276
• Molecular Formular: C17H18F2N6O
• Molecular Mass: 360.3612264
• Monoisotopic Mass: 360.15101567
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1ccc(CN(Cc2n(cnn2)C)C)cc1
• Canonical SMILES: CN(Cc1nncn1C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(F)F
• InChI: InChI=1S/C17H18F2N6O/c1-24(9-14-23-20-10-25(14)2)8-11-3-5-12(6-4-11)17-21-13(16(18)19)7-15(26)22-17/h3-7,10,16H,8-9H2,1-2H3,(H,21,22,26)
• InChIKey: KOOBFZQKLROHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(difluoromethyl)-2-[4-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(difluoromethyl)-2-[4-({methyl[(4-methyl-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 6-(difluoromethyl)-2-[4-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.53296
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.27456784
• LogD (pH = 7.4): 0.48395723
• Log P: 0.5404817
• Molar Refractivity: 96.2011 cm^3
• Polarizability: 34.32705 Å^3
• Polar Surface Area: 75.41 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: -0.77
• LOG S: -2.48
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5