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

• ChemBase ID: 429311
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)CC)N(C)C)CCCN(C2)C(=O)C
• Canonical SMILES: CCc1cc(NCc2nn3c(c2)CN(CCC3)C(=O)C)nc(n1)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-5-14-10-17(21-18(20-14)23(3)4)19-11-15-9-16-12-24(13(2)26)7-6-8-25(16)22-15/h9-10H,5-8,11-12H2,1-4H3,(H,19,20,21)
• InChIKey: NZUYNDZEEBYSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(dimethylamino)-6-ethylpyrimidin-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-(dimethylamino)-6-ethylpyrimidin-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]-6-ethyl-N~2~,N~2~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.164227
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7738592
• LogD (pH = 7.4): 0.53280145
• Log P: 0.9462391
• Molar Refractivity: 115.4042 cm^3
• Polarizability: 37.887306 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.44
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5