6-(2-methylpropyl)-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyrimidin-2-one

• ChemBase ID: 649908
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1nc(=O)[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)c1[nH]nc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C18H21N5O/c1-12(2)10-14-11-15(20-18(24)19-14)17-21-16(22-23-17)9-8-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,19,20,24)(H,21,22,23)
• InChIKey: QWWBSTOZRPRWHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methylpropyl)-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-(2-methylpropyl)-6-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-3H-pyrimidin-2-one
• Synonyms: 6-isobutyl-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.676773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7852829
• LogD (pH = 7.4): 3.0736074
• Log P: 3.812459
• Molar Refractivity: 95.6 cm^3
• Polarizability: 35.06923 Å^3
• Polar Surface Area: 83.03 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: 2.62
• LOG S: -3.79
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6