6-cyclopentyl-2-[4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 550999
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: n1c([nH]c(=O)cc1C1CCCC1)c1ccc(CN(CC2CN(CC2)C)CC)cc1
• Canonical SMILES: CCN(Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCCC1)CC1CCN(C1)C
• InChI: InChI=1S/C24H34N4O/c1-3-28(17-19-12-13-27(2)15-19)16-18-8-10-21(11-9-18)24-25-22(14-23(29)26-24)20-6-4-5-7-20/h8-11,14,19-20H,3-7,12-13,15-17H2,1-2H3,(H,25,26,29)
• InChIKey: OJEGURQSKLKRGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.986642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2677977
• LogD (pH = 7.4): 0.4200816
• Log P: 2.3130784
• Molar Refractivity: 121.0953 cm^3
• Polarizability: 46.036934 Å^3
• Polar Surface Area: 47.94 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: 3.18
• LOG S: -4.79
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7