(2S)-1-({3-[4-(3-methylpyrazin-2-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase ID: 686907
• Molecular Formular: C21H22N6O2
• Molecular Mass: 390.43838
• Monoisotopic Mass: 390.18042397
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN2[C@H](C(=O)N)CCC2)ccc1)c1nccnc1C
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1nccnc1C
• InChI: InChI=1S/C21H22N6O2/c1-13-19(24-8-7-23-13)16-11-18(28)26-21(25-16)15-5-2-4-14(10-15)12-27-9-3-6-17(27)20(22)29/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3,(H2,22,29)(H,25,26,28)/t17-/m0/s1
• InChIKey: USDHPJIMUHYNJQ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-({3-[4-(3-methylpyrazin-2-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-({3-[4-(3-methylpyrazin-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl}methyl)pyrrolidine-2-carboxamide
• Synonyms: (2S)-1-{3-[4-(3-methylpyrazin-2-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]benzyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.038576
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9386075
• LogD (pH = 7.4): -0.35396326
• Log P: -0.17591487
• Molar Refractivity: 109.3448 cm^3
• Polarizability: 41.34278 Å^3
• Polar Surface Area: 113.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.29
• LOG S: -3.61
• Polar Surface Area: 117.86 Å^2
• Rotatable Bonds: 5