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

• ChemBase ID: 790174
• Molecular Formular: C19H33N7O2
• Molecular Mass: 391.51102
• Monoisotopic Mass: 391.26957333
• SMILES: n1c(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)cc(nc1N)N(C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1cc(nc(n1)N)N(C)C
• InChI: InChI=1S/C19H33N7O2/c1-23(2)16-12-17(22-19(20)21-16)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: WMFVZGIWHCEAEX-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6468668
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -2.728986
• LogD (pH = 7.4): -1.5950356
• Log P: -1.5572784
• Molar Refractivity: 113.6379 cm^3
• Polarizability: 41.70408 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: 0.53
• LOG S: -4.58
• Polar Surface Area: 102.06 Å^2
• Rotatable Bonds: 6