2,6-dimethyl-5-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 708751
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H25N5O2/c1-12-5-4-6-17-19(12)25-20(24-17)15-7-9-26(10-8-15)18(27)11-16-13(2)22-14(3)23-21(16)28/h4-6,15H,7-11H2,1-3H3,(H,24,25)(H,22,23,28)
• InChIKey: MKZLFULBVQVKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-5-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,6-dimethyl-5-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• Synonyms: 2,6-dimethyl-5-{2-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.216907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6901878
• LogD (pH = 7.4): 1.0326867
• Log P: 1.0457221
• Molar Refractivity: 107.5965 cm^3
• Polarizability: 41.79072 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -3.8
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 3