2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

• ChemBase ID: 665222
• Molecular Formular: C14H21FN4O2
• Molecular Mass: 296.3405432
• Monoisotopic Mass: 296.16485415
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: Cc1nc(CC)[nH]c(=O)c1CC(=O)NC[C@@H]1C[C@@H](CN1)F
• InChI: InChI=1S/C14H21FN4O2/c1-3-12-18-8(2)11(14(21)19-12)5-13(20)17-7-10-4-9(15)6-16-10/h9-10,16H,3-7H2,1-2H3,(H,17,20)(H,18,19,21)/t9-,10-/m0/s1
• InChIKey: YTURPVKMJKWLBK-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• Synonyms: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.209603
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.8160527
• LogD (pH = 7.4): -2.290911
• Log P: -1.3220203
• Molar Refractivity: 76.6995 cm^3
• Polarizability: 29.257998 Å^3
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.47
• LOG S: -2.27
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5