2-amino-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 637209
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cc2c(nc(s2)N)c(c1)C
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N6OS/c1-9-4-10(5-13-14(9)20-16(17)24-13)15(23)19-7-11-6-12-8-18-2-3-22(12)21-11/h4-6,18H,2-3,7-8H2,1H3,(H2,17,20)(H,19,23)
• InChIKey: KZLRNOXXBBPJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-amino-4-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508108
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0299588
• LogD (pH = 7.4): 0.67014086
• Log P: 1.0971637
• Molar Refractivity: 104.469 cm^3
• Polarizability: 35.83736 Å^3
• Polar Surface Area: 97.86 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: 0.17
• LOG S: -3.15
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 3