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

• ChemBase ID: 840110
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: Cc1nc(SCC(=O)N2CCCC(C2)Cn2ccnc2C)[nH]c(=O)c1
• InChI: InChI=1S/C17H23N5O2S/c1-12-8-15(23)20-17(19-12)25-11-16(24)22-6-3-4-14(10-22)9-21-7-5-18-13(21)2/h5,7-8,14H,3-4,6,9-11H2,1-2H3,(H,19,20,23)
• InChIKey: PZDXDIITLFEPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[(2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)sulfanyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-[(2-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)sulfanyl]-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-[(2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}-2-oxoethyl)thio]-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.721843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5985804
• LogD (pH = 7.4): 0.15147968
• Log P: 0.26633027
• Molar Refractivity: 99.4683 cm^3
• Polarizability: 37.415756 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -2.59
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 5