3-[(3R,4S)-1-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 467291
• Molecular Formular: C19H33N7O2
• Molecular Mass: 391.51102
• Monoisotopic Mass: 391.26957333
• SMILES: n1c(nc(cc1N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)N)N(C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1cc(N)nc(n1)N(C)C
• InChI: InChI=1S/C19H33N7O2/c1-23(2)19-21-16(20)12-17(22-19)26-7-6-15(14(13-26)4-5-18(27)28)25-10-8-24(3)9-11-25/h12,14-15H,4-11,13H2,1-3H3,(H,27,28)(H2,20,21,22)/t14-,15+/m1/s1
• InChIKey: GPULHLWEBSUWBN-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6475832
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -2.6835296
• LogD (pH = 7.4): -1.5859112
• Log P: -1.5558637
• Molar Refractivity: 113.6379 cm^3
• Polarizability: 41.704235 Å^3
• Polar Surface Area: 102.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.89
• LOG S: -4.88
• Polar Surface Area: 102.06 Å^2
• Rotatable Bonds: 6