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

• ChemBase ID: 596595
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C20H29N7O/c1-2-21-20-23-10-15(11-24-20)13-26-7-4-8-27-18(14-26)9-17(25-27)12-22-19(28)16-5-3-6-16/h9-11,16H,2-8,12-14H2,1H3,(H,22,28)(H,21,23,24)
• InChIKey: VRDWIJLJHTYGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897969
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1442724
• LogD (pH = 7.4): 0.4299858
• Log P: 0.71072525
• Molar Refractivity: 121.8385 cm^3
• Polarizability: 41.21906 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.47
• LOG S: -2.9
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 7