(2E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]prop-2-enamide

• ChemBase ID: 380835
• Molecular Formular: C16H14N4O2S
• Molecular Mass: 326.37296
• Monoisotopic Mass: 326.08374671
• SMILES: n1c(sc2c1cccc2)/C=C/C(=O)NCc1nc([nH]c(=O)c1)C
• Canonical SMILES: O=C(NCc1cc(=O)[nH]c(n1)C)/C=C/c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H14N4O2S/c1-10-18-11(8-15(22)19-10)9-17-14(21)6-7-16-20-12-4-2-3-5-13(12)23-16/h2-8H,9H2,1H3,(H,17,21)(H,18,19,22)/b7-6+
• InChIKey: DLRFOSGOOMWLBR-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]prop-2-enamide
• Synonyms: (2E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.279325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0828344
• LogD (pH = 7.4): 1.0780121
• Log P: 1.0830572
• Molar Refractivity: 88.7028 cm^3
• Polarizability: 34.20681 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -2.07
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4