6-cyclobutyl-2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 855975
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: n1c([nH]c(=O)cc1C1CCC1)c1cc(CN(Cc2cscc2)C)ccc1
• Canonical SMILES: CN(Cc1ccsc1)Cc1cccc(c1)c1[nH]c(=O)cc(n1)C1CCC1
• InChI: InChI=1S/C21H23N3OS/c1-24(13-16-8-9-26-14-16)12-15-4-2-7-18(10-15)21-22-19(11-20(25)23-21)17-5-3-6-17/h2,4,7-11,14,17H,3,5-6,12-13H2,1H3,(H,22,23,25)
• InChIKey: UGVDILJHCAOPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclobutyl-2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-cyclobutyl-2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 6-cyclobutyl-2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.116633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2838556
• LogD (pH = 7.4): 3.0490096
• Log P: 3.5807168
• Molar Refractivity: 107.8948 cm^3
• Polarizability: 40.5711 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -4.9
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6