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

• ChemBase ID: 423068
• Molecular Formular: C20H23N3OS
• Molecular Mass: 353.48112
• Monoisotopic Mass: 353.15618337
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN(Cc2cscc2)CCC)ccc1
• Canonical SMILES: CCCN(Cc1cscc1)Cc1cccc(c1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H23N3OS/c1-3-8-23(13-17-7-9-25-14-17)12-16-5-4-6-18(11-16)20-21-15(2)10-19(24)22-20/h4-7,9-11,14H,3,8,12-13H2,1-2H3,(H,21,22,24)
• InChIKey: NYIKFZOGZGRSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.227856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8510443
• LogD (pH = 7.4): 2.550332
• Log P: 3.4761815
• Molar Refractivity: 105.373 cm^3
• Polarizability: 39.45899 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: 3.61
• LOG S: -4.86
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7