2-[4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)morpholin-3-yl]acetic acid

• ChemBase ID: 495102
• Molecular Formular: C13H17N3O6
• Molecular Mass: 311.29058
• Monoisotopic Mass: 311.11173528
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C13H17N3O6/c1-14-9(6-10(17)15(2)13(14)21)12(20)16-3-4-22-7-8(16)5-11(18)19/h6,8H,3-5,7H2,1-2H3,(H,18,19)
• InChIKey: CQPSKTCVVHGGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)morpholin-3-yl]acetic acid
• IUPAC Traditional name: [4-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)morpholin-3-yl]acetic acid
• Synonyms: {4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-3-morpholinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9046285
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.184884
• LogD (pH = 7.4): -4.794839
• Log P: -1.5836402
• Molar Refractivity: 74.2123 cm^3
• Polarizability: 28.075834 Å^3
• Polar Surface Area: 107.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.35
• LOG S: -1.63
• Polar Surface Area: 110.84 Å^2
• Rotatable Bonds: 3