(2S,4R)-4-amino-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 640107
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C20H27N5O/c1-13(2)24-20(26)18-8-16(21)12-25(18)11-15-9-22-19(23-10-15)17-7-5-4-6-14(17)3/h4-7,9-10,13,16,18H,8,11-12,21H2,1-3H3,(H,24,26)/t16-,18+/m1/s1
• InChIKey: YTHIDDJRSGYALK-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-isopropyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.197523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2937697
• LogD (pH = 7.4): -0.056517053
• Log P: 1.893945
• Molar Refractivity: 113.9499 cm^3
• Polarizability: 40.69309 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.21
• LOG S: -2.81
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5