5-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 516290
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2c3c(ncn2)CCC3)CC1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)C1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C16H21N5O2/c1-16(14(22)19-15(23)20-16)10-5-7-21(8-6-10)13-11-3-2-4-12(11)17-9-18-13/h9-10H,2-8H2,1H3,(H2,19,20,22,23)
• InChIKey: QZIVUGCKQYLMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.171401
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.80199784
• LogD (pH = 7.4): 1.1187664
• Log P: 1.1255774
• Molar Refractivity: 85.7075 cm^3
• Polarizability: 31.906256 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.18
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 2