2-(2-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}phenyl)-6-(3-methylpyrazin-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 712176
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c1(nc(cc(=O)[nH]1)c1nccnc1C)c1c(CN2CC(CC2)N(C)C)cccc1
• Canonical SMILES: CN(C1CCN(C1)Cc1ccccc1c1nc(cc(=O)[nH]1)c1nccnc1C)C
• InChI: InChI=1S/C22H26N6O/c1-15-21(24-10-9-23-15)19-12-20(29)26-22(25-19)18-7-5-4-6-16(18)13-28-11-8-17(14-28)27(2)3/h4-7,9-10,12,17H,8,11,13-14H2,1-3H3,(H,25,26,29)
• InChIKey: QCMITXSLSMOCLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9158
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.961776
• LogD (pH = 7.4): -1.5102929
• Log P: -0.26312333
• Molar Refractivity: 114.7374 cm^3
• Polarizability: 43.49532 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.86
• LOG S: -2.78
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5