3-[4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 508346
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1(cn(nc1)CCC(=O)O)CN(C(c1ncncc1)C)C
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C14H19N5O2/c1-11(13-3-5-15-10-16-13)18(2)8-12-7-17-19(9-12)6-4-14(20)21/h3,5,7,9-11H,4,6,8H2,1-2H3,(H,20,21)
• InChIKey: BVGMYDUYUAOKMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)pyrazol-1-yl]propanoic acid
• Synonyms: 3-(4-{[methyl(1-pyrimidin-4-ylethyl)amino]methyl}-1H-pyrazol-1-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.606968
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9993834
• LogD (pH = 7.4): -2.7270305
• Log P: -1.9779285
• Molar Refractivity: 89.5367 cm^3
• Polarizability: 29.89052 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.6
• LOG S: -4.18
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7