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

• ChemBase ID: 489815
• Molecular Formular: C18H29N5OS
• Molecular Mass: 363.52076
• Monoisotopic Mass: 363.20928157
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCC1(CCCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C18H29N5OS/c1-14-15-16(22(2)21-14)20-17(25-15)19-13-18(7-5-3-4-6-8-18)23-9-11-24-12-10-23/h3-13H2,1-2H3,(H,19,20)
• InChIKey: NNVHWKKRVIGPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.363141
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6429035
• LogD (pH = 7.4): 2.3435717
• Log P: 2.808495
• Molar Refractivity: 113.0912 cm^3
• Polarizability: 39.28974 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: 3.19
• LOG S: -3.57
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 4