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

• ChemBase ID: 352802
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2nc(c3c(n2)CCC3)NC)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C17H22N6O2/c1-18-14-12-4-2-5-13(12)20-16(21-14)22-10-6-17(7-11-22,15(24)25)23-9-3-8-19-23/h3,8-9H,2,4-7,10-11H2,1H3,(H,24,25)(H,18,20,21)
• InChIKey: VZTQLIQKDLQNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.282573
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.4381176
• LogD (pH = 7.4): -0.76997733
• Log P: -0.43042347
• Molar Refractivity: 106.6104 cm^3
• Polarizability: 34.589443 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.22
• LOG S: -4.05
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4