1-(2-amino-6-methoxypyrimidin-4-yl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 785545
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: n1c(N2CC(C(=O)O)(CC=C)CCC2)cc(nc1N)OC
• Canonical SMILES: C=CCC1(CCCN(C1)c1cc(OC)nc(n1)N)C(=O)O
• InChI: InChI=1S/C14H20N4O3/c1-3-5-14(12(19)20)6-4-7-18(9-14)10-8-11(21-2)17-13(15)16-10/h3,8H,1,4-7,9H2,2H3,(H,19,20)(H2,15,16,17)
• InChIKey: QYNVJIDKATYVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-6-methoxypyrimidin-4-yl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-amino-6-methoxypyrimidin-4-yl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-(2-amino-6-methoxy-4-pyrimidinyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8536246
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.24919692
• LogD (pH = 7.4): -0.29806763
• Log P: 0.2691067
• Molar Refractivity: 80.8625 cm^3
• Polarizability: 29.507225 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.19
• LOG S: -2.81
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 5