N-benzyl-4,6-dimethyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 547623
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-12-16(13(2)21-18(24)20-12)17(23)22(11-15-19-8-9-25-15)10-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H2,20,21,24)
• InChIKey: QYHMPAHQBXLYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4,6-dimethyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-benzyl-4,6-dimethyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-benzyl-4,6-dimethyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.665294
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9577228
• LogD (pH = 7.4): 0.9579123
• Log P: 0.95791686
• Molar Refractivity: 97.4284 cm^3
• Polarizability: 36.874912 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -4.13
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5