5-(3-propylmorpholine-4-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 578038
• Molecular Formular: C12H17N3O4
• Molecular Mass: 267.28108
• Monoisotopic Mass: 267.12190604
• SMILES: c1(C(=O)N2C(COCC2)CCC)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: CCCC1COCCN1C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C12H17N3O4/c1-2-3-8-7-19-5-4-15(8)11(17)9-6-13-12(18)14-10(9)16/h6,8H,2-5,7H2,1H3,(H2,13,14,16,18)
• InChIKey: VPDIXZHRLGVPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-propylmorpholine-4-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(3-propylmorpholine-4-carbonyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-[(3-propylmorpholin-4-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.97366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46261716
• LogD (pH = 7.4): -0.47377974
• Log P: -0.46247277
• Molar Refractivity: 66.2775 cm^3
• Polarizability: 25.579098 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: -0.59
• LOG S: -1.96
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 3