N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 412032
• Molecular Formular: C23H35N5O3
• Molecular Mass: 429.5557
• Monoisotopic Mass: 429.27399001
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc3c(c(n2)C)CCC3)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C23H35N5O3/c1-17-19-4-2-5-20(19)26-21(25-17)8-9-24-23(30)18-6-7-22(29)28(16-18)11-3-10-27-12-14-31-15-13-27/h18H,2-16H2,1H3,(H,24,30)
• InChIKey: SBQQWSYSMQBQOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.48
• LOG S: -2.32
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 119.0553 cm^3
• Polarizability: 45.76884 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.414703
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1517482
• LogD (pH = 7.4): 0.14420937
• Log P: 0.26366502