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

• ChemBase ID: 726999
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1c([nH]c(=O)cc1C1CCCC1)c1ccc(CN(CCc2c[nH]nc2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCCC1)CCc1c[nH]nc1
• InChI: InChI=1S/C22H27N5O/c1-27(11-10-17-13-23-24-14-17)15-16-6-8-19(9-7-16)22-25-20(12-21(28)26-22)18-4-2-3-5-18/h6-9,12-14,18H,2-5,10-11,15H2,1H3,(H,23,24)(H,25,26,28)
• InChIKey: WAMFOZOJYMAMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.360562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.09614181
• LogD (pH = 7.4): 1.4763417
• Log P: 2.582304
• Molar Refractivity: 113.8324 cm^3
• Polarizability: 42.3393 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -4.23
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 7