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

• ChemBase ID: 444954
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: c1(nc(cc(=O)[nH]1)C(C)C)c1c(CN2CCC(CC2)C(C)C)cccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C(C)C)c1ccccc1CN1CCC(CC1)C(C)C
• InChI: InChI=1S/C22H31N3O/c1-15(2)17-9-11-25(12-10-17)14-18-7-5-6-8-19(18)22-23-20(16(3)4)13-21(26)24-22/h5-8,13,15-17H,9-12,14H2,1-4H3,(H,23,24,26)
• InChIKey: YNFYGNBRYLWVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.808939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9569261
• LogD (pH = 7.4): 2.4391534
• Log P: 3.59816
• Molar Refractivity: 109.2178 cm^3
• Polarizability: 41.55908 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.41
• LOG S: -5.54
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5