N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 563792
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCC1CN(CC1)C1CCCCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCC1CCN(C1)C1CCCCC1
• InChI: InChI=1S/C16H24N4O3/c21-14-8-13(18-16(23)19-14)15(22)17-9-11-6-7-20(10-11)12-4-2-1-3-5-12/h8,11-12H,1-7,9-10H2,(H,17,22)(H2,18,19,21,23)
• InChIKey: NWDJXVCVHBCARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.803842
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4039364
• LogD (pH = 7.4): -2.6898735
• Log P: -1.4877342
• Molar Refractivity: 86.577 cm^3
• Polarizability: 32.970894 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.6
• LOG S: -2.05
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 4