1-(2-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one

• ChemBase ID: 579782
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c12n(nc(c1)CNc1nc(C3CCCC3)ccn1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H26N6O/c1-14(26)24-9-4-10-25-17(13-24)11-16(23-25)12-21-19-20-8-7-18(22-19)15-5-2-3-6-15/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,20,21,22)
• InChIKey: NWNOBUSOXTWFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-cyclopentylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.016433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1997526
• LogD (pH = 7.4): 1.2119771
• Log P: 1.2121354
• Molar Refractivity: 112.6364 cm^3
• Polarizability: 37.856842 Å^3
• Polar Surface Area: 75.94 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: 1.38
• LOG S: -2.96
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4