N-(1-carbamoylcyclopentyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 626758
• Molecular Formular: C13H18N4O4
• Molecular Mass: 294.30642
• Monoisotopic Mass: 294.13280508
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC1(C(=O)N)CCCC1)C
• Canonical SMILES: O=c1cc(C(=O)NC2(CCCC2)C(=O)N)n(c(=O)n1C)C
• InChI: InChI=1S/C13H18N4O4/c1-16-8(7-9(18)17(2)12(16)21)10(19)15-13(11(14)20)5-3-4-6-13/h7H,3-6H2,1-2H3,(H2,14,20)(H,15,19)
• InChIKey: WJEJULVWXSJVEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-carbamoylcyclopentyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-(1-carbamoylcyclopentyl)-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[1-(aminocarbonyl)cyclopentyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.311577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1096895
• LogD (pH = 7.4): -1.1096939
• Log P: -1.1096892
• Molar Refractivity: 74.1467 cm^3
• Polarizability: 27.96032 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.96
• LOG S: -1.84
• Polar Surface Area: 116.19 Å^2
• Rotatable Bonds: 3