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

• ChemBase ID: 450060
• Molecular Formular: C22H26N4OS
• Molecular Mass: 394.53304
• Monoisotopic Mass: 394.18273247
• SMILES: n1c([nH]c(=O)cc1C1CCNCC1)c1ccc(CN(Cc2sccc2)C)cc1
• Canonical SMILES: CN(Cc1cccs1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCNCC1
• InChI: InChI=1S/C22H26N4OS/c1-26(15-19-3-2-12-28-19)14-16-4-6-18(7-5-16)22-24-20(13-21(27)25-22)17-8-10-23-11-9-17/h2-7,12-13,17,23H,8-11,14-15H2,1H3,(H,24,25,27)
• InChIKey: YKOCUHULFVGMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -3.1261182
• LogD (pH = 7.4): -0.51316375
• Log P: 1.9931775
• Molar Refractivity: 116.1103 cm^3
• Polarizability: 43.942738 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.107648
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.26
• LOG S: -4.0
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4