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

• ChemBase ID: 733239
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1([nH]c(=O)cc(n1)CC)c1cc(CN(CCC2(O)CCCC2)C)ccc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(CCC1(O)CCCC1)C
• InChI: InChI=1S/C21H29N3O2/c1-3-18-14-19(25)23-20(22-18)17-8-6-7-16(13-17)15-24(2)12-11-21(26)9-4-5-10-21/h6-8,13-14,26H,3-5,9-12,15H2,1-2H3,(H,22,23,25)
• InChIKey: VNVKSVXHBAUWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -4.29

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.278243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4043706
• LogD (pH = 7.4): 1.2739873
• Log P: 2.2256355
• Molar Refractivity: 106.3665 cm^3
• Polarizability: 40.317585 Å^3
• Polar Surface Area: 64.93 Å^2