1-[2-amino-5-(2-carboxyethyl)-6-methylpyrimidin-4-yl]piperidine-3-carboxylic acid

• ChemBase ID: 542696
• Molecular Formular: C14H20N4O4
• Molecular Mass: 308.333
• Monoisotopic Mass: 308.14845514
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCCC(C1)C(=O)O)N
• InChI: InChI=1S/C14H20N4O4/c1-8-10(4-5-11(19)20)12(17-14(15)16-8)18-6-2-3-9(7-18)13(21)22/h9H,2-7H2,1H3,(H,19,20)(H,21,22)(H2,15,16,17)
• InChIKey: DQWSQXIORBKIFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-5-(2-carboxyethyl)-6-methylpyrimidin-4-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-amino-5-(2-carboxyethyl)-6-methylpyrimidin-4-yl]piperidine-3-carboxylic acid
• Synonyms: 1-[2-amino-5-(2-carboxyethyl)-6-methylpyrimidin-4-yl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5590951
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.348049
• LogD (pH = 7.4): -4.2076406
• Log P: -1.1863542
• Molar Refractivity: 80.8388 cm^3
• Polarizability: 29.586042 Å^3
• Polar Surface Area: 129.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.22
• LOG S: -1.78
• Polar Surface Area: 129.64 Å^2
• Rotatable Bonds: 5