N-[(5-{4-[(propan-2-yl)amino]pyrimidin-2-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide

• ChemBase ID: 760804
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(c1nc(NC(C)C)ccn1)C2
• Canonical SMILES: CC(Nc1ccnc(n1)N1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1)C
• InChI: InChI=1S/C20H29N7O/c1-14(2)23-18-7-8-21-20(24-18)26-9-4-10-27-17(13-26)11-16(25-27)12-22-19(28)15-5-3-6-15/h7-8,11,14-15H,3-6,9-10,12-13H2,1-2H3,(H,22,28)(H,21,23,24)
• InChIKey: GRJGFSWFFSJLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.65258
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7094204
• LogD (pH = 7.4): 1.7599075
• Log P: 1.8884048
• Molar Refractivity: 122.4567 cm^3
• Polarizability: 40.8377 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -3.88
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 6