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

• ChemBase ID: 497632
• Molecular Formular: C14H19N7O
• Molecular Mass: 301.34696
• Monoisotopic Mass: 301.16510826
• SMILES: c12n(nc(c1)CNc1nc(ncc1)N)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1ccnc(n1)N
• InChI: InChI=1S/C14H19N7O/c1-10(22)20-5-2-6-21-12(9-20)7-11(19-21)8-17-13-3-4-16-14(15)18-13/h3-4,7H,2,5-6,8-9H2,1H3,(H3,15,16,17,18)
• InChIKey: GQOQLDFGYPIHTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(2-aminopyrimidin-4-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-{[(2-aminopyrimidin-4-yl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
• Synonyms: N~4~-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.820515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1576834
• LogD (pH = 7.4): -1.099509
• Log P: -0.8226367
• Molar Refractivity: 96.4576 cm^3
• Polarizability: 30.625933 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.38
• LOG S: -2.38
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 3