N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 769801
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)c2c(nns2)C)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)c1cccc2c1OC(C2)CNC(=O)c1snnc1C
• InChI: InChI=1S/C19H19N5O2S/c1-10-7-11(2)22-18(21-10)15-6-4-5-13-8-14(26-16(13)15)9-20-19(25)17-12(3)23-24-27-17/h4-7,14H,8-9H2,1-3H3,(H,20,25)
• InChIKey: RHBBHMYXMBHHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• Synonyms: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.482001
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1977859
• LogD (pH = 7.4): 2.1982212
• Log P: 2.1985595
• Molar Refractivity: 113.4971 cm^3
• Polarizability: 38.978416 Å^3
• Polar Surface Area: 89.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.24
• LOG S: -5.05
• Polar Surface Area: 89.89 Å^2
• Rotatable Bonds: 4