(2S,4R)-N-methyl-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-[(pyrimidin-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 409388
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)Nc1ncccn1)Cc1cn(nc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cnn(c1)c1ccccc1)Nc1ncccn1
• InChI: InChI=1S/C20H23N7O/c1-21-19(28)18-10-16(25-20-22-8-5-9-23-20)14-26(18)12-15-11-24-27(13-15)17-6-3-2-4-7-17/h2-9,11,13,16,18H,10,12,14H2,1H3,(H,21,28)(H,22,23,25)/t16-,18+/m1/s1
• InChIKey: OEQQZULDXALYQI-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-methyl-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-[(pyrimidin-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-4-(pyrimidin-2-ylamino)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-methyl-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyrimidin-2-ylamino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Polarizability: 41.243088 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.483922
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.06737799
• LogD (pH = 7.4): 1.0363446
• Log P: 1.0851107
• Molar Refractivity: 108.9709 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 0.5
• LOG S: -2.38