(3S,4S)-1-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 534559
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: n1c(nc(cc1N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)N)N(C)C
• Canonical SMILES: Nc1cc(nc(n1)N(C)C)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H21N5O2/c1-18(2)14-16-11(15)5-12(17-14)19-6-9(8-3-4-8)10(7-19)13(20)21/h5,8-10H,3-4,6-7H2,1-2H3,(H,20,21)(H2,15,16,17)/t9-,10+/m0/s1
• InChIKey: PTFNEEHQFBVHEQ-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[6-amino-2-(dimethylamino)-4-pyrimidinyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.059835
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.39764652
• LogD (pH = 7.4): -0.9797118
• Log P: -0.3755914
• Molar Refractivity: 82.2988 cm^3
• Polarizability: 29.477491 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -2.54
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4