2-{2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenyl}-6-(difluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 437572
• Molecular Formular: C22H28F2N4O
• Molecular Mass: 402.4807264
• Monoisotopic Mass: 402.22311798
• SMILES: c1(nc(cc(=O)[nH]1)C(F)F)c1c(CN2CCN(C3CCCC3)CCC2)cccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C(F)F)c1ccccc1CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H28F2N4O/c23-21(24)19-14-20(29)26-22(25-19)18-9-4-1-6-16(18)15-27-10-5-11-28(13-12-27)17-7-2-3-8-17/h1,4,6,9,14,17,21H,2-3,5,7-8,10-13,15H2,(H,25,26,29)
• InChIKey: RWHXBQNZBDXBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.479128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76521343
• LogD (pH = 7.4): 0.6147571
• Log P: 1.6210428
• Molar Refractivity: 111.5225 cm^3
• Polarizability: 41.737045 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -4.0
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4