N4-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N2,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 774254
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)C)NC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CNc1nc(NCc2nn3c(c2)CN(CCC3)C(=O)C2CCC2)cc(n1)C
• InChI: InChI=1S/C19H27N7O/c1-13-9-17(23-19(20-2)22-13)21-11-15-10-16-12-25(7-4-8-26(16)24-15)18(27)14-5-3-6-14/h9-10,14H,3-8,11-12H2,1-2H3,(H2,20,21,22,23)
• InChIKey: JWEFIVXHMSHWHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N2,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N2,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~4~-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-N~2~,6-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.988733
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9873208
• LogD (pH = 7.4): 0.19861741
• Log P: 0.8348024
• Molar Refractivity: 118.5427 cm^3
• Polarizability: 39.003475 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.05
• LOG S: -3.16
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 5