N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 549026
• Molecular Formular: C16H19N5S
• Molecular Mass: 313.42056
• Monoisotopic Mass: 313.13611663
• SMILES: c12c(c(nn2C)C)sc(n1)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)Nc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C16H19N5S/c1-9-6-7-17-12(8-9)13(11-4-5-11)18-16-19-15-14(22-16)10(2)20-21(15)3/h6-8,11,13H,4-5H2,1-3H3,(H,18,19)
• InChIKey: XNFPPTMAZBUOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.808798
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9305003
• LogD (pH = 7.4): 2.9349124
• Log P: 2.9349706
• Molar Refractivity: 99.1548 cm^3
• Polarizability: 33.517788 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -2.43
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4