1,3-dimethyl-2,6-dioxo-N-{2-[4-(propan-2-yl)morpholin-2-yl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 858984
• Molecular Formular: C16H26N4O4
• Molecular Mass: 338.40204
• Monoisotopic Mass: 338.19540533
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCC1CN(C(C)C)CCO1)C
• Canonical SMILES: CC(N1CCOC(C1)CCNC(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C16H26N4O4/c1-11(2)20-7-8-24-12(10-20)5-6-17-15(22)13-9-14(21)19(4)16(23)18(13)3/h9,11-12H,5-8,10H2,1-4H3,(H,17,22)
• InChIKey: QNEGVOCLSLUEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,6-dioxo-N-{2-[4-(propan-2-yl)morpholin-2-yl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[2-(4-isopropylmorpholin-2-yl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[2-(4-isopropylmorpholin-2-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.287536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8985884
• LogD (pH = 7.4): -1.1800357
• Log P: -0.67032504
• Molar Refractivity: 90.5835 cm^3
• Polarizability: 34.414593 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: -2.95
• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 5