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

• ChemBase ID: 548885
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)CC)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCc1cc(NCc2nn3c(c2)CN(CCC3)C(=O)C2CCC2)nc(n1)C
• InChI: InChI=1S/C20H28N6O/c1-3-16-11-19(23-14(2)22-16)21-12-17-10-18-13-25(8-5-9-26(18)24-17)20(27)15-6-4-7-15/h10-11,15H,3-9,12-13H2,1-2H3,(H,21,22,23)
• InChIKey: URBOVLZWGSTABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.081978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.58583313
• LogD (pH = 7.4): 1.8495625
• Log P: 1.970738
• Molar Refractivity: 117.6542 cm^3
• Polarizability: 39.615967 Å^3
• Polar Surface Area: 75.94 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: 1.72
• LOG S: -3.35
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5