2-methyl-2-[2-(4-methylpiperazin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]propanoic acid

• ChemBase ID: 348592
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CCN(CC1)C)N1CCOCC1
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C17H27N5O3/c1-17(2,15(23)24)13-12-18-16(22-6-4-20(3)5-7-22)19-14(13)21-8-10-25-11-9-21/h12H,4-11H2,1-3H3,(H,23,24)
• InChIKey: VAVABZXLJUCGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[2-(4-methylpiperazin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 2-methyl-2-[2-(4-methylpiperazin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]propanoic acid
• Synonyms: 2-methyl-2-[2-(4-methylpiperazin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5278778
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.9072104
• LogD (pH = 7.4): -0.9609917
• Log P: -0.7580111
• Molar Refractivity: 97.3467 cm^3
• Polarizability: 36.071705 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -4.58
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4