5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 621297
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1Cc2c(sc(c2)C(=O)NC)CC1)C
• Canonical SMILES: CNC(=O)c1cc2c(s1)CCN(C2)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C18H19N5O2S/c1-10-6-16-20-13(7-11(2)23(16)21-10)18(25)22-5-4-14-12(9-22)8-15(26-14)17(24)19-3/h6-8H,4-5,9H2,1-3H3,(H,19,24)
• InChIKey: ZUNOLICHQPPYLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: 5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: 5-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.784531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5515571
• LogD (pH = 7.4): 1.5517431
• Log P: 1.5517457
• Molar Refractivity: 110.6963 cm^3
• Polarizability: 36.559658 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.23
• LOG S: -3.4
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 2