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

• ChemBase ID: 726907
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)CCC)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCCc1cc(NCc2nn3c(c2)CN(CCC3)C(=O)C2CCC2)nc(n1)C
• InChI: InChI=1S/C21H30N6O/c1-3-6-17-12-20(24-15(2)23-17)22-13-18-11-19-14-26(9-5-10-27(19)25-18)21(28)16-7-4-8-16/h11-12,16H,3-10,13-14H2,1-2H3,(H,22,23,24)
• InChIKey: JYCCHYFPSWHEIJ-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)-2-methyl-6-propylpyrimidin-4-amine
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-6-propylpyrimidin-4-amine
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methyl-6-propylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.075272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0390849
• LogD (pH = 7.4): 2.2781756
• Log P: 2.3909771
• Molar Refractivity: 122.2552 cm^3
• Polarizability: 41.454445 Å^3
• Polar Surface Area: 75.94 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: 2.25
• LOG S: -3.91
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6