N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 646429
• Molecular Formular: C15H20N6S
• Molecular Mass: 316.4245
• Monoisotopic Mass: 316.14701567
• SMILES: c12c(c(nn2C)C)sc(n1)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCCn1nccc1C1CC1)C
• InChI: InChI=1S/C15H20N6S/c1-10-13-14(20(2)19-10)18-15(22-13)16-7-3-9-21-12(6-8-17-21)11-4-5-11/h6,8,11H,3-5,7,9H2,1-2H3,(H,16,18)
• InChIKey: PDKURMLFQGHVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.086469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7527857
• LogD (pH = 7.4): 1.7536038
• Log P: 1.7536143
• Molar Refractivity: 110.6937 cm^3
• Polarizability: 33.004215 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -3.81
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 6