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

• ChemBase ID: 678084
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: c1([nH]c(=O)cc(n1)CC)c1c(CN2C(CCn3cncc3)CCCC2)cccc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCCC1CCn1cncc1
• InChI: InChI=1S/C23H29N5O/c1-2-19-15-22(29)26-23(25-19)21-9-4-3-7-18(21)16-28-12-6-5-8-20(28)10-13-27-14-11-24-17-27/h3-4,7,9,11,14-15,17,20H,2,5-6,8,10,12-13,16H2,1H3,(H,25,26,29)
• InChIKey: ANQYVXHZYLRICN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-[2-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-ethyl-2-[2-({2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 6-ethyl-2-[2-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.884447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83884126
• LogD (pH = 7.4): 0.8706296
• Log P: 2.1058903
• Molar Refractivity: 117.5241 cm^3
• Polarizability: 44.186676 Å^3
• Polar Surface Area: 62.52 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: 2.68
• LOG S: -4.35
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 7