2-(1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)acetic acid

• ChemBase ID: 730463
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: N1(C(CC(=O)O)CCCC1)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCCC1CC(=O)O
• InChI: InChI=1S/C14H22N4O2/c1-2-15-14-16-8-11(9-17-14)10-18-6-4-3-5-12(18)7-13(19)20/h8-9,12H,2-7,10H2,1H3,(H,19,20)(H,15,16,17)
• InChIKey: VEJWFVQQUJURAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)acetic acid
• IUPAC Traditional name: (1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)acetic acid
• Synonyms: (1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.0184193
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.605154
• LogD (pH = 7.4): -1.6276338
• Log P: -1.6050135
• Molar Refractivity: 78.7496 cm^3
• Polarizability: 29.417715 Å^3
• Polar Surface Area: 78.35 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 0.73
• LOG S: -3.92
• Polar Surface Area: 78.35 Å^2