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

• ChemBase ID: 670016
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c12n(nc(c1)CNc1ncccn1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncccn1)C1CCC1
• InChI: InChI=1S/C17H22N6O/c24-16(13-4-1-5-13)22-8-3-9-23-15(12-22)10-14(21-23)11-20-17-18-6-2-7-19-17/h2,6-7,10,13H,1,3-5,8-9,11-12H2,(H,18,19,20)
• InChIKey: YDQJCPITZJUMPN-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)pyrimidin-2-amine
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidin-2-amine
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9401865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.63313586
• LogD (pH = 7.4): 0.6361578
• Log P: 0.63619655
• Molar Refractivity: 103.4439 cm^3
• Polarizability: 34.260414 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.36
• LOG S: -1.89
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4