1-methyl-5-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 515039
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C15H22N4O3/c1-17-10-12(13(20)16-15(17)22)14(21)19-8-5-11(9-19)18-6-3-2-4-7-18/h10-11H,2-9H2,1H3,(H,16,20,22)
• InChIKey: PDTQRJZKVFCNEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-methyl-5-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]-3H-pyrimidine-2,4-dione
• Synonyms: 1-methyl-5-[(3-piperidin-1-ylpyrrolidin-1-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.19004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6616917
• LogD (pH = 7.4): -1.990687
• Log P: -1.098063
• Molar Refractivity: 81.2836 cm^3
• Polarizability: 31.139132 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.18
• LOG S: -1.74
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 2