1-(4-aminopyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase ID: 840938
• Molecular Formular: C14H22N4O3
• Molecular Mass: 294.34948
• Monoisotopic Mass: 294.16919058
• SMILES: c1(nc(ccn1)N)N1CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)c1nccc(n1)N)C(=O)O
• InChI: InChI=1S/C14H22N4O3/c1-21-9-3-6-14(12(19)20)5-2-8-18(10-14)13-16-7-4-11(15)17-13/h4,7H,2-3,5-6,8-10H2,1H3,(H,19,20)(H2,15,16,17)
• InChIKey: HFUFCTHFZJCEAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-aminopyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• Synonyms: 1-(4-amino-2-pyrimidinyl)-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.01338
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.20514244
• LogD (pH = 7.4): -0.63306695
• Log P: -0.23047066
• Molar Refractivity: 80.7216 cm^3
• Polarizability: 29.768414 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -2.31
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6