1-{2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 691260
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H29N5O2/c1-4-5-9-23-11-8-21-19(23)17-7-6-10-24(13-17)18(26)14-25-16(3)12-15(2)22-20(25)27/h8,11-12,17H,4-7,9-10,13-14H2,1-3H3
• InChIKey: VWKIHBIXBFAGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{2-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-{2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.221003
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46385574
• LogD (pH = 7.4): 1.102672
• Log P: 1.1315897
• Molar Refractivity: 105.7793 cm^3
• Polarizability: 39.82558 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.19
• LOG S: -2.92
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 6