3-{2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid

• ChemBase ID: 350177
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CCN(Cc2occc2)CC1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCN(CC1)Cc1ccco1)N
• InChI: InChI=1S/C17H23N5O3/c1-12-14(4-5-15(23)24)16(20-17(18)19-12)22-8-6-21(7-9-22)11-13-3-2-10-25-13/h2-3,10H,4-9,11H2,1H3,(H,23,24)(H2,18,19,20)
• InChIKey: QGYOTTHJUMPXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid
• IUPAC Traditional name: 3-{2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid
• Synonyms: 3-{2-amino-4-[4-(2-furylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7072814
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.0954018
• LogD (pH = 7.4): -0.9508496
• Log P: -1.0172938
• Molar Refractivity: 95.6645 cm^3
• Polarizability: 35.128044 Å^3
• Polar Surface Area: 108.72 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: 0.91
• LOG S: -2.39
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 6