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

• ChemBase ID: 641191
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: n1c([nH]c(=O)cc1C1OCCC1)c1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)c1[nH]c(=O)cc(n1)C1CCCO1
• InChI: InChI=1S/C21H23N3O2S/c1-24(14-17-7-4-10-27-17)13-15-5-2-6-16(11-15)21-22-18(12-20(25)23-21)19-8-3-9-26-19/h2,4-7,10-12,19H,3,8-9,13-14H2,1H3,(H,22,23,25)
• InChIKey: AHCJMRSLUKYAHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.132072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42285785
• LogD (pH = 7.4): 2.182865
• Log P: 2.8685105
• Molar Refractivity: 109.3906 cm^3
• Polarizability: 41.26612 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.69
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6