2-(3-{[cyclohexyl(ethyl)amino]methyl}phenyl)-6-(methoxymethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 371997
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1([nH]c(=O)cc(n1)COC)c1cc(CN(C2CCCCC2)CC)ccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(C1CCCCC1)CC
• InChI: InChI=1S/C21H29N3O2/c1-3-24(19-10-5-4-6-11-19)14-16-8-7-9-17(12-16)21-22-18(15-26-2)13-20(25)23-21/h7-9,12-13,19H,3-6,10-11,14-15H2,1-2H3,(H,22,23,25)
• InChIKey: HGBZOSUMPUAOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[cyclohexyl(ethyl)amino]methyl}phenyl)-6-(methoxymethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(3-{[cyclohexyl(ethyl)amino]methyl}phenyl)-6-(methoxymethyl)-3H-pyrimidin-4-one
• Synonyms: 2-(3-{[cyclohexyl(ethyl)amino]methyl}phenyl)-6-(methoxymethyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.927874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20283082
• LogD (pH = 7.4): 0.81811255
• Log P: 2.290731
• Molar Refractivity: 106.4397 cm^3
• Polarizability: 40.3909 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.34
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7