2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid

• ChemBase ID: 673749
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(c2ncncc2CCC)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: CCCc1cncnc1N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H21N3O2/c1-2-5-13-10-19-12-20-17(13)21-9-8-14(11-21)15-6-3-4-7-16(15)18(22)23/h3-4,6-7,10,12,14H,2,5,8-9,11H2,1H3,(H,22,23)
• InChIKey: PWEAALZKTKRMLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid
• IUPAC Traditional name: 2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid
• Synonyms: 2-[1-(5-propyl-4-pyrimidinyl)-3-pyrrolidinyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9988203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.189518
• LogD (pH = 7.4): 0.63047004
• Log P: 2.4609566
• Molar Refractivity: 91.0714 cm^3
• Polarizability: 33.600647 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -4.36
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5