N-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide

• ChemBase ID: 473272
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cnc(N(C)C)cc1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H30N6O/c1-25(2)20-8-7-16(12-22-20)14-26-9-4-10-27-19(15-26)11-18(24-27)13-23-21(28)17-5-3-6-17/h7-8,11-12,17H,3-6,9-10,13-15H2,1-2H3,(H,23,28)
• InChIKey: QOLBAOVDOQAMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• Synonyms: N-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44651157
• LogD (pH = 7.4): 1.2799056
• Log P: 1.6106925
• Molar Refractivity: 122.871 cm^3
• Polarizability: 42.09967 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.19
• LOG S: -3.46
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6