N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 601956
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(C1CC1)c1nccc(c1)C)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H20N4O3/c1-10-6-7-18-12(8-10)15(11-4-5-11)19-16(23)13-9-14(22)21(3)17(24)20(13)2/h6-9,11,15H,4-5H2,1-3H3,(H,19,23)
• InChIKey: FXZZTUWRJDYHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.323837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6547884
• LogD (pH = 7.4): 0.72959864
• Log P: 0.73064864
• Molar Refractivity: 88.4489 cm^3
• Polarizability: 33.41904 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -1.02
• Polar Surface Area: 85.99 Å^2
• Rotatable Bonds: 4