3-{[(3-methylthiophen-2-yl)methyl]amino}-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]benzamide

• ChemBase ID: 697593
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1c(=O)[nH]cnc1CNC(=O)c1cc(NCc2c(ccs2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NCc1sccc1C)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C18H18N4O2S/c1-12-5-6-25-16(12)10-19-14-4-2-3-13(7-14)18(24)20-9-15-8-17(23)22-11-21-15/h2-8,11,19H,9-10H2,1H3,(H,20,24)(H,21,22,23)
• InChIKey: GOTTUYVSKMRWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-methylthiophen-2-yl)methyl]amino}-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-{[(3-methylthiophen-2-yl)methyl]amino}-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide
• Synonyms: 3-{[(3-methyl-2-thienyl)methyl]amino}-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.422304
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7861763
• LogD (pH = 7.4): 1.7834268
• Log P: 1.7870734
• Molar Refractivity: 100.7313 cm^3
• Polarizability: 36.343422 Å^3
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.79
• LOG S: -2.46
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6