3-[2-amino-4-methyl-6-({[5-(methylcarbamoyl)furan-2-yl]methyl}amino)pyrimidin-5-yl]propanoic acid

• ChemBase ID: 324028
• Molecular Formular: C15H19N5O4
• Molecular Mass: 333.34246
• Monoisotopic Mass: 333.14370411
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1nc(N)nc(c1CCC(=O)O)C
• InChI: InChI=1S/C15H19N5O4/c1-8-10(4-6-12(21)22)13(20-15(16)19-8)18-7-9-3-5-11(24-9)14(23)17-2/h3,5H,4,6-7H2,1-2H3,(H,17,23)(H,21,22)(H3,16,18,19,20)
• InChIKey: XZZINIWKHNBZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-amino-4-methyl-6-({[5-(methylcarbamoyl)furan-2-yl]methyl}amino)pyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 3-[2-amino-4-methyl-6-({[5-(methylcarbamoyl)furan-2-yl]methyl}amino)pyrimidin-5-yl]propanoic acid
• Synonyms: 3-{2-amino-4-methyl-6-[({5-[(methylamino)carbonyl]-2-furyl}methyl)amino]pyrimidin-5-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9463558
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.1955976
• LogD (pH = 7.4): -2.3053126
• Log P: -2.2040982
• Molar Refractivity: 89.2322 cm^3
• Polarizability: 31.744444 Å^3
• Polar Surface Area: 143.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 0.17
• LOG S: -3.02
• Polar Surface Area: 143.37 Å^2
• Rotatable Bonds: 7