2-[6-hydroxy-4-(2-methyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 714171
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: c1(nc(cs1)C(=O)N)N1CC(CN(C(=O)c2c([nH]cc2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1scc(n1)C(=O)N)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C15H19N5O3S/c1-9-11(2-3-17-9)14(23)19-4-5-20(7-10(21)6-19)15-18-12(8-24-15)13(16)22/h2-3,8,10,17,21H,4-7H2,1H3,(H2,16,22)
• InChIKey: OJHUVFBPLYBXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-hydroxy-4-(2-methyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[6-hydroxy-4-(2-methyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-{6-hydroxy-4-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-1,4-diazepan-1-yl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98217
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.2381207
• LogD (pH = 7.4): 0.23812193
• Log P: 0.23812193
• Molar Refractivity: 90.7375 cm^3
• Polarizability: 33.24129 Å^3
• Polar Surface Area: 115.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -2.89
• LOG S: -0.58
• Polar Surface Area: 115.55 Å^2
• Rotatable Bonds: 3