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

• ChemBase ID: 717348
• Molecular Formular: C20H34N6O2
• Molecular Mass: 390.52296
• Monoisotopic Mass: 390.27432436
• SMILES: N1(c2cc(ncn2)NC(C)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C20H34N6O2/c1-15(2)23-18-12-19(22-14-21-18)26-7-6-17(16(13-26)4-5-20(27)28)25-10-8-24(3)9-11-25/h12,14-17H,4-11,13H2,1-3H3,(H,27,28)(H,21,22,23)/t16-,17+/m1/s1
• InChIKey: JOQWOIPHHJCLIK-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6810503
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.5245187
• LogD (pH = 7.4): -1.3267964
• Log P: -1.2748663
• Molar Refractivity: 113.9241 cm^3
• Polarizability: 42.39176 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.77
• LOG S: -5.63
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7