(3S,4S)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 615369
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cc2c(nc(nc2C)N)C)C1)c1ncccc1)C(=O)O
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C18H21N5O3/c1-10-12(11(2)22-18(19)21-10)7-16(24)23-8-13(14(9-23)17(25)26)15-5-3-4-6-20-15/h3-6,13-14H,7-9H2,1-2H3,(H,25,26)(H2,19,21,22)/t13-,14-/m1/s1
• InChIKey: CGOBCNJSOZIFSV-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6052923
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.1612394
• LogD (pH = 7.4): -3.5358343
• Log P: -1.9777335
• Molar Refractivity: 95.0366 cm^3
• Polarizability: 35.838448 Å^3
• Polar Surface Area: 122.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.08
• LOG S: -1.73
• Polar Surface Area: 122.3 Å^2
• Rotatable Bonds: 4