1-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-1,2-dihydropyrimidin-2-one

• ChemBase ID: 575083
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(C2CN(C(=O)Cn3c(=O)nccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C18H26N6O2/c1-21(2)11-12-22-10-7-19-17(22)15-5-3-8-23(13-15)16(25)14-24-9-4-6-20-18(24)26/h4,6-7,9-10,15H,3,5,8,11-14H2,1-2H3
• InChIKey: IRURHRXJJBBIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-[2-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]pyrimidin-2-one
• Synonyms: 1-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.230658
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.116596
• LogD (pH = 7.4): -2.1611218
• Log P: -0.63181263
• Molar Refractivity: 99.6292 cm^3
• Polarizability: 37.68105 Å^3
• Polar Surface Area: 74.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.73
• LOG S: -2.5
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 6