4,6-dimethyl-2-oxo-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 459207
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H18N6O2S/c1-9-12(10(2)21-16(24)20-9)14(23)19-7-4-11-8-25-15(22-11)13-17-5-3-6-18-13/h3,5-6,8-9H,4,7H2,1-2H3,(H,19,23)(H2,20,21,24)
• InChIKey: WDBBDFHNQMRFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 4,6-dimethyl-2-oxo-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: 4,6-dimethyl-2-oxo-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.668407
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.009810601
• LogD (pH = 7.4): -0.009812172
• Log P: -0.009810025
• Molar Refractivity: 114.8101 cm^3
• Polarizability: 35.189034 Å^3
• Polar Surface Area: 108.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.58
• LOG S: -2.31
• Polar Surface Area: 108.9 Å^2
• Rotatable Bonds: 5