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

• ChemBase ID: 367151
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(Cc1ncccc1C)C)C
• Canonical SMILES: CC(NC(=O)c1cc(=O)n(c(=O)n1C)C)Cc1ncccc1C
• InChI: InChI=1S/C16H20N4O3/c1-10-6-5-7-17-12(10)8-11(2)18-15(22)13-9-14(21)20(4)16(23)19(13)3/h5-7,9,11H,8H2,1-4H3,(H,18,22)
• InChIKey: VXNBPNTUVCTHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.887799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2624202
• LogD (pH = 7.4): 0.38978717
• Log P: 0.3917028
• Molar Refractivity: 85.8798 cm^3
• Polarizability: 32.306522 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: 0.59
• LOG S: -0.71
• Polar Surface Area: 85.99 Å^2
• Rotatable Bonds: 4