N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(pyrrolidine-1-carbonyl)pyridin-2-amine

• ChemBase ID: 363074
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: c12c(c(nn2C)C)sc(n1)Nc1nccc(C(=O)N2CCCC2)c1
• Canonical SMILES: O=C(c1ccnc(c1)Nc1sc2c(n1)n(nc2C)C)N1CCCC1
• InChI: InChI=1S/C16H18N6OS/c1-10-13-14(21(2)20-10)19-16(24-13)18-12-9-11(5-6-17-12)15(23)22-7-3-4-8-22/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18,19)
• InChIKey: NBAVGNOOAFTHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(pyrrolidine-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(pyrrolidine-1-carbonyl)pyridin-2-amine
• Synonyms: 1,3-dimethyl-N-[4-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.631611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8863113
• LogD (pH = 7.4): 1.8643056
• Log P: 1.8884656
• Molar Refractivity: 103.3546 cm^3
• Polarizability: 34.634552 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -2.39
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3