2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase ID: 330734
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCC1CN(CC1)C(C)C
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCC1CCN(C1)C(C)C
• InChI: InChI=1S/C15H24N4O3/c1-10(2)18-5-4-12(8-18)6-16-13(20)9-19-7-11(3)14(21)17-15(19)22/h7,10,12H,4-6,8-9H2,1-3H3,(H,16,20)(H,17,21,22)
• InChIKey: PRONIQLTFNJPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC Traditional name: N-[(1-isopropylpyrrolidin-3-yl)methyl]-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• Synonyms: N-[(1-isopropylpyrrolidin-3-yl)methyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.148844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8888505
• LogD (pH = 7.4): -2.6730227
• Log P: -0.9259806
• Molar Refractivity: 82.7633 cm^3
• Polarizability: 31.854864 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.25
• LOG S: -2.55
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 5