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

• ChemBase ID: 349842
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c12n(nc(c1)CNc1ncnc(c1)OC)CCCN(C2)C1CCCCC1
• Canonical SMILES: COc1ncnc(c1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-26-19-11-18(21-14-22-19)20-12-15-10-17-13-24(8-5-9-25(17)23-15)16-6-3-2-4-7-16/h10-11,14,16H,2-9,12-13H2,1H3,(H,20,21,22)
• InChIKey: CTTPKLQAMIWOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.915668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3344782
• LogD (pH = 7.4): 1.5218866
• Log P: 2.3366656
• Molar Refractivity: 115.3309 cm^3
• Polarizability: 38.84024 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.67
• LOG S: -3.07
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5