6-methyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 707818
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: CC(c1cccc(c1)c1c(C)[nH]c(=O)[nH]c1=O)N1CCCC1
• InChI: InChI=1S/C17H21N3O2/c1-11-15(16(21)19-17(22)18-11)14-7-5-6-13(10-14)12(2)20-8-3-4-9-20/h5-7,10,12H,3-4,8-9H2,1-2H3,(H2,18,19,21,22)
• InChIKey: DGEXSMQXVMALQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-methyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-methyl-5-{3-[1-(1-pyrrolidinyl)ethyl]phenyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.028045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5814832
• LogD (pH = 7.4): -0.2291933
• Log P: 1.3340509
• Molar Refractivity: 86.743 cm^3
• Polarizability: 32.888397 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.02
• LOG S: -3.11
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 3