1-cyclobutanecarbonyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)piperidine-4-carboxamide

• ChemBase ID: 349680
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCCc2nc3c(c(n2)C)CCC3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H30N4O2/c1-14-17-6-3-7-18(17)24-19(23-14)8-11-22-20(26)15-9-12-25(13-10-15)21(27)16-4-2-5-16/h15-16H,2-13H2,1H3,(H,22,26)
• InChIKey: MYFSAQMGVVJFKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclobutanecarbonyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)piperidine-4-carboxamide
• Synonyms: 1-(cyclobutylcarbonyl)-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.492026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6655141
• LogD (pH = 7.4): 1.6658492
• Log P: 1.6658535
• Molar Refractivity: 103.8962 cm^3
• Polarizability: 39.854126 Å^3
• Polar Surface Area: 75.19 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: 1.5
• LOG S: -3.18
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5