1,3-dimethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 584435
• Molecular Formular: C18H23N5S
• Molecular Mass: 341.47372
• Monoisotopic Mass: 341.16741676
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1cccc(c1)CN1CCCC1)C
• InChI: InChI=1S/C18H23N5S/c1-13-16-17(22(2)21-13)20-18(24-16)19-11-14-6-5-7-15(10-14)12-23-8-3-4-9-23/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: RZQBDPHHVIDOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)benzyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.062822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4036269
• LogD (pH = 7.4): 1.0432198
• Log P: 2.9124103
• Molar Refractivity: 111.1891 cm^3
• Polarizability: 37.854683 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -3.18
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5