(3S,4R)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 360323
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)N(C)C)c1ccncc1)C(=O)O
• Canonical SMILES: CN(c1ncc(cn1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)C
• InChI: InChI=1S/C17H21N5O2/c1-21(2)17-19-7-12(8-20-17)9-22-10-14(15(11-22)16(23)24)13-3-5-18-6-4-13/h3-8,14-15H,9-11H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: JDMVIYKXANXTQW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6812642
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9198178
• LogD (pH = 7.4): -1.904017
• Log P: -1.8924088
• Molar Refractivity: 91.6762 cm^3
• Polarizability: 34.424343 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.42
• LOG S: -2.72
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5