1,3-dimethyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 372588
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCCn1c(=O)cccc1C)C
• Canonical SMILES: Cc1cccc(=O)n1CCCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H20N4O4/c1-11-6-4-7-13(21)20(11)9-5-8-17-15(23)12-10-14(22)19(3)16(24)18(12)2/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,23)
• InChIKey: KQZYXXLMVKTIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: 1,3-dimethyl-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: 1,3-dimethyl-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.142421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0325336
• LogD (pH = 7.4): -1.0325334
• Log P: -1.0325334
• Molar Refractivity: 91.4444 cm^3
• Polarizability: 32.93574 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -2.83
• Polar Surface Area: 95.1 Å^2
• Rotatable Bonds: 5