1-[(3R,4S)-3-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-3-hydroxypropan-1-one

• ChemBase ID: 552034
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: N1(C(=O)CCO)C[C@H](Nc2nc(nc(c2)C)N)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1cc(C)nc(n1)N)C(=O)CCO
• InChI: InChI=1S/C15H25N5O2/c1-3-4-11-8-20(14(22)5-6-21)9-12(11)18-13-7-10(2)17-15(16)19-13/h7,11-12,21H,3-6,8-9H2,1-2H3,(H3,16,17,18,19)/t11-,12-/m0/s1
• InChIKey: FLORKQWSCKKJBQ-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-3-hydroxypropan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-3-hydroxypropan-1-one
• Synonyms: 3-{(3R*,4S*)-3-[(2-amino-6-methyl-4-pyrimidinyl)amino]-4-propyl-1-pyrrolidinyl}-3-oxo-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.748323
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7764523
• LogD (pH = 7.4): -0.6865398
• Log P: 0.08016766
• Molar Refractivity: 87.3444 cm^3
• Polarizability: 32.126896 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.38
• LOG S: -2.62
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6