2-(2-{[methyl(3-methylbutyl)amino]methyl}phenyl)-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 619198
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: c1(nc(cc(=O)[nH]1)C(C)C)c1c(CN(CCC(C)C)C)cccc1
• Canonical SMILES: CC(CCN(Cc1ccccc1c1[nH]c(=O)cc(n1)C(C)C)C)C
• InChI: InChI=1S/C20H29N3O/c1-14(2)10-11-23(5)13-16-8-6-7-9-17(16)20-21-18(15(3)4)12-19(24)22-20/h6-9,12,14-15H,10-11,13H2,1-5H3,(H,21,22,24)
• InChIKey: BEDCASVMNQRDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.7843075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.674876
• LogD (pH = 7.4): 2.1168458
• Log P: 3.2735362
• Molar Refractivity: 101.7998 cm^3
• Polarizability: 38.604546 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.76
• LOG S: -4.8
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7