(2S)-1-[4-(pyridin-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 820348
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: c1(N2[C@H](C(=O)O)CCC2)nc(c2ccncc2)ccn1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1c1nccc(n1)c1ccncc1
• InChI: InChI=1S/C14H14N4O2/c19-13(20)12-2-1-9-18(12)14-16-8-5-11(17-14)10-3-6-15-7-4-10/h3-8,12H,1-2,9H2,(H,19,20)/t12-/m0/s1
• InChIKey: QNWIOFOHGCSCCZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[4-(pyridin-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[4-(pyridin-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[4-(4-pyridinyl)-2-pyrimidinyl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6795187
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.07689071
• LogD (pH = 7.4): -1.5594456
• Log P: 0.8411133
• Molar Refractivity: 73.0751 cm^3
• Polarizability: 28.719912 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.14
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3