3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]propanoic acid

• ChemBase ID: 490083
• Molecular Formular: C21H35N5O2
• Molecular Mass: 389.5349
• Monoisotopic Mass: 389.27907539
• SMILES: N1([C@@H]2[C@@H](CN(Cc3cnc(nc3)C(C)C)CC2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C21H35N5O2/c1-16(2)21-22-12-17(13-23-21)14-25-7-6-19(18(15-25)4-5-20(27)28)26-10-8-24(3)9-11-26/h12-13,16,18-19H,4-11,14-15H2,1-3H3,(H,27,28)/t18-,19+/m1/s1
• InChIKey: XJVDNHDLQWVCDN-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[(2-isopropylpyrimidin-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-[(2-isopropylpyrimidin-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.783622
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.1573923
• LogD (pH = 7.4): -1.6046262
• Log P: -1.4466585
• Molar Refractivity: 111.8758 cm^3
• Polarizability: 43.398144 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.18
• LOG S: -3.96
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7