6-[3-(2-methylpropyl)morpholine-4-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 824031
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: c1(C(=O)N2C(CC(C)C)COCC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: CC(CC1COCCN1C(=O)c1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C13H19N3O4/c1-8(2)5-9-7-20-4-3-16(9)12(18)10-6-11(17)15-13(19)14-10/h6,8-9H,3-5,7H2,1-2H3,(H2,14,15,17,19)
• InChIKey: DZQWBVRWESBIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2-methylpropyl)morpholine-4-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[3-(2-methylpropyl)morpholine-4-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-[(3-isobutylmorpholin-4-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.812861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13527976
• LogD (pH = 7.4): -0.1513482
• Log P: -0.13507025
• Molar Refractivity: 72.0571 cm^3
• Polarizability: 27.402323 Å^3
• Polar Surface Area: 87.74 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: -0.24
• LOG S: -2.36
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 3