N-[(2-amino-1,3-thiazol-4-yl)methyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 701960
• Molecular Formular: C16H21N7OS
• Molecular Mass: 359.44924
• Monoisotopic Mass: 359.15282933
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1nc(sc1)N
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1csc(n1)N)CC
• InChI: InChI=1S/C16H21N7OS/c1-3-22(4-2)8-11-5-18-14-13(7-20-23(14)9-11)15(24)19-6-12-10-25-16(17)21-12/h5,7,9-10H,3-4,6,8H2,1-2H3,(H2,17,21)(H,19,24)
• InChIKey: QELHNYBLRXINLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.579294
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1535044
• LogD (pH = 7.4): -0.36237276
• Log P: 0.7023635
• Molar Refractivity: 109.2611 cm^3
• Polarizability: 36.352734 Å^3
• Polar Surface Area: 101.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.17
• LOG S: -2.82
• Polar Surface Area: 101.44 Å^2
• Rotatable Bonds: 7