1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 427790
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(c2c3c(ncn2)CCC3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1CCC2)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C20H21N5O3/c26-19(27)20(25-9-6-16(23-25)17-5-2-12-28-17)7-10-24(11-8-20)18-14-3-1-4-15(14)21-13-22-18/h2,5-6,9,12-13H,1,3-4,7-8,10-11H2,(H,26,27)
• InChIKey: STQLZQATRLQYFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
• Synonyms: 1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-[3-(2-furyl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.068273
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.99513966
• LogD (pH = 7.4): -0.39420235
• Log P: 1.1378167
• Molar Refractivity: 113.6257 cm^3
• Polarizability: 39.395905 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.29
• LOG S: -3.53
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4