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

• ChemBase ID: 503945
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1c(CN(C(C)C)CC)cccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccccc1CN(C(C)C)CC
• InChI: InChI=1S/C20H29N3O/c1-5-7-11-17-13-19(24)22-20(21-17)18-12-9-8-10-16(18)14-23(6-2)15(3)4/h8-10,12-13,15H,5-7,11,14H2,1-4H3,(H,21,22,24)
• InChIKey: MGEAYPFOEBLHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.836626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6569847
• LogD (pH = 7.4): 1.9655691
• Log P: 3.1673155
• Molar Refractivity: 102.024 cm^3
• Polarizability: 38.60455 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.8
• LOG S: -4.83
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 8