2-(4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 848139
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN2C[C@H](CC2)O)cc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccncc1
• InChI: InChI=1S/C20H20N4O2/c25-17-7-10-24(13-17)12-14-1-3-16(4-2-14)20-22-18(11-19(26)23-20)15-5-8-21-9-6-15/h1-6,8-9,11,17,25H,7,10,12-13H2,(H,22,23,26)/t17-/m0/s1
• InChIKey: PNTVGJFXEJCCQS-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(pyridin-4-yl)-3H-pyrimidin-4-one
• Synonyms: 2-(4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-pyridin-4-ylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1932
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3692927
• LogD (pH = 7.4): -0.6560575
• Log P: 0.23142855
• Molar Refractivity: 100.948 cm^3
• Polarizability: 38.025295 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -2.38
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4