(2S,4S)-4-[2-amino-6-(propan-2-yl)pyrimidine-4-amido]-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 593316
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: N1([C@H](C(=O)O)C[C@H](NC(=O)c2nc(nc(c2)C(C)C)N)C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)O)NC(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C14H21N5O3/c1-7(2)9-5-10(18-14(15)17-9)12(20)16-8-4-11(13(21)22)19(3)6-8/h5,7-8,11H,4,6H2,1-3H3,(H,16,20)(H,21,22)(H2,15,17,18)/t8-,11-/m0/s1
• InChIKey: HFXOJLMQTKAZIJ-KWQFWETISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[2-amino-6-(propan-2-yl)pyrimidine-4-amido]-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-(2-amino-6-isopropylpyrimidine-4-amido)-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-{[(2-amino-6-isopropylpyrimidin-4-yl)carbonyl]amino}-1-methyl-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.24701992
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.3393292
• LogD (pH = 7.4): -2.368881
• Log P: -2.3395152
• Molar Refractivity: 81.1803 cm^3
• Polarizability: 30.415232 Å^3
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.22
• LOG S: -5.01
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 4