1,3,6-trimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase ID: 567285
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c12c(c(nn1C)C)c(C(=O)NCc1nc(sc1)N1CCCC1)cc(n2)C
• Canonical SMILES: Cc1cc(C(=O)NCc2csc(n2)N2CCCC2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C18H22N6OS/c1-11-8-14(15-12(2)22-23(3)16(15)20-11)17(25)19-9-13-10-26-18(21-13)24-6-4-5-7-24/h8,10H,4-7,9H2,1-3H3,(H,19,25)
• InChIKey: GGJWUYRFMOASAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC Traditional name: 1,3,6-trimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrazolo[3,4-b]pyridine-4-carboxamide
• Synonyms: 1,3,6-trimethyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.425744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5691527
• LogD (pH = 7.4): 1.5696528
• Log P: 1.5696592
• Molar Refractivity: 112.9846 cm^3
• Polarizability: 38.217144 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -2.73
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4