4,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-N-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 775898
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C15H23N5O2/c1-9(2)20(8-12-16-6-7-19(12)5)14(21)13-10(3)17-15(22)18-11(13)4/h6-7,9-10H,8H2,1-5H3,(H2,17,18,22)
• InChIKey: NVMSAMRCYNOKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-N-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-isopropyl-4,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-isopropyl-4,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.737489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0952023
• LogD (pH = 7.4): -0.56441236
• Log P: -0.54676
• Molar Refractivity: 84.6263 cm^3
• Polarizability: 31.77401 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.88
• LOG S: -2.18
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4