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

• ChemBase ID: 444090
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: n1c(N2CC(C(=O)O)(CC=C(C)C)CCC2)ccnc1N
• Canonical SMILES: CC(=CCC1(CCCN(C1)c1ccnc(n1)N)C(=O)O)C
• InChI: InChI=1S/C15H22N4O2/c1-11(2)4-7-15(13(20)21)6-3-9-19(10-15)12-5-8-17-14(16)18-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,20,21)(H2,16,17,18)
• InChIKey: PLVWNSBIGNXKQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1383915
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.91920114
• LogD (pH = 7.4): 0.57562876
• Log P: 0.89774823
• Molar Refractivity: 84.0413 cm^3
• Polarizability: 30.63009 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -3.02
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4