5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 817312
• Molecular Formular: C16H19N5S
• Molecular Mass: 313.42056
• Monoisotopic Mass: 313.13611663
• SMILES: n12c(nc(cc1NCCc1nc3c(s1)CCCC3)C)ccn2
• Canonical SMILES: Cc1cc(NCCc2nc3c(s2)CCCC3)n2c(n1)ccn2
• InChI: InChI=1S/C16H19N5S/c1-11-10-15(21-14(19-11)6-9-18-21)17-8-7-16-20-12-4-2-3-5-13(12)22-16/h6,9-10,17H,2-5,7-8H2,1H3
• InChIKey: RXSTWFQLZAUAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.7
• LOG S: -4.65
• Polar Surface Area: 55.11 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4933522
• LogD (pH = 7.4): 2.4984019
• Log P: 2.4984665
• Molar Refractivity: 98.6561 cm^3
• Polarizability: 32.743805 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4