1-(carbamoylmethyl)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}piperidine-3-carboxamide

• ChemBase ID: 794741
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: n1c2c(cnc1CNC(=O)C1CN(CC(=O)N)CCC1)CCC2
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C16H23N5O2/c17-14(22)10-21-6-2-4-12(9-21)16(23)19-8-15-18-7-11-3-1-5-13(11)20-15/h7,12H,1-6,8-10H2,(H2,17,22)(H,19,23)
• InChIKey: XAWIJDGJVVQCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.092532
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3088834
• LogD (pH = 7.4): -0.66042954
• Log P: -0.29596165
• Molar Refractivity: 86.0867 cm^3
• Polarizability: 32.998516 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.56
• LOG S: -2.35
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5