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

• ChemBase ID: 436280
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCC(n2c(ncc2)C)(C(=O)O)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C18H24N6O2/c1-12-20-8-11-24(12)18(16(25)26)6-9-23(10-7-18)17-21-14-5-3-4-13(14)15(19-2)22-17/h8,11H,3-7,9-10H2,1-2H3,(H,25,26)(H,19,21,22)
• InChIKey: YOPCTTWKOZLPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3148563
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.308871
• LogD (pH = 7.4): -0.31149086
• Log P: -0.35230905
• Molar Refractivity: 99.9992 cm^3
• Polarizability: 36.351963 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: 2.92
• LOG S: -3.9
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4