3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}propanamide

• ChemBase ID: 338364
• Molecular Formular: C14H19N5O2S
• Molecular Mass: 321.39796
• Monoisotopic Mass: 321.12594587
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C14H19N5O2S/c1-9-7-13(21)19-14(18-9)16-6-5-15-12(20)4-3-11-10(2)17-8-22-11/h7-8H,3-6H2,1-2H3,(H,15,20)(H2,16,18,19,21)
• InChIKey: CTSOODQMFBQNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}propanamide
• Synonyms: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101942
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.102245316
• LogD (pH = 7.4): -0.09025689
• Log P: -0.082407065
• Molar Refractivity: 85.1967 cm^3
• Polarizability: 31.672283 Å^3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.67
• LOG S: -2.28
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7