3-[2-amino-4-methyl-6-(3-phenylpiperazin-1-yl)pyrimidin-5-yl]propanoic acid

• ChemBase ID: 568906
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CC(NCC1)c1ccccc1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCNC(C1)c1ccccc1)N
• InChI: InChI=1S/C18H23N5O2/c1-12-14(7-8-16(24)25)17(22-18(19)21-12)23-10-9-20-15(11-23)13-5-3-2-4-6-13/h2-6,15,20H,7-11H2,1H3,(H,24,25)(H2,19,21,22)
• InChIKey: WAWBAKRAVHIQJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-amino-4-methyl-6-(3-phenylpiperazin-1-yl)pyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 3-[2-amino-4-methyl-6-(3-phenylpiperazin-1-yl)pyrimidin-5-yl]propanoic acid
• Synonyms: 3-[2-amino-4-methyl-6-(3-phenylpiperazin-1-yl)pyrimidin-5-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.704215
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.1419013
• LogD (pH = 7.4): -0.8180911
• Log P: -0.57212704
• Molar Refractivity: 97.6491 cm^3
• Polarizability: 36.375 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.1
• LOG S: -2.65
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 5