methyl[(5-methylthiophen-2-yl)methyl]{[5-(pyridin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine

• ChemBase ID: 596214
• Molecular Formular: C20H25N5S
• Molecular Mass: 367.511
• Monoisotopic Mass: 367.18306683
• SMILES: c12n(nc(c1)CN(Cc1sc(cc1)C)C)CCCN(C2)c1ccncc1
• Canonical SMILES: CN(Cc1cc2n(n1)CCCN(C2)c1ccncc1)Cc1ccc(s1)C
• InChI: InChI=1S/C20H25N5S/c1-16-4-5-20(26-16)15-23(2)13-17-12-19-14-24(10-3-11-25(19)22-17)18-6-8-21-9-7-18/h4-9,12H,3,10-11,13-15H2,1-2H3
• InChIKey: AQWCOEORDLCEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-methylthiophen-2-yl)methyl]{[5-(pyridin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• IUPAC Traditional name: methyl[(5-methylthiophen-2-yl)methyl]{[5-(pyridin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• Synonyms: N-methyl-1-(5-methyl-2-thienyl)-N-{[5-(4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.54033875
• LogD (pH = 7.4): 2.1268406
• Log P: 3.1304703
• Molar Refractivity: 119.1989 cm^3
• Polarizability: 40.57244 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -3.0
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5