1,3-dimethyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 346311
• Molecular Formular: C16H25N5OS
• Molecular Mass: 335.4676
• Monoisotopic Mass: 335.17798145
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCC1(CCCC1)N1CCOCC1)C
• InChI: InChI=1S/C16H25N5OS/c1-12-13-14(20(2)19-12)18-15(23-13)17-11-16(5-3-4-6-16)21-7-9-22-10-8-21/h3-11H2,1-2H3,(H,17,18)
• InChIKey: OLJSCJHBKUYICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-[(1-morpholin-4-ylcyclopentyl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.36314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1996614
• LogD (pH = 7.4): 1.6997739
• Log P: 1.9193577
• Molar Refractivity: 103.8892 cm^3
• Polarizability: 35.614372 Å^3
• Polar Surface Area: 55.21 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: 2.06
• LOG S: -2.4
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 4