N-cyclopropyl-3-(5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

• ChemBase ID: 539163
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(c1c3c(ncn1)[nH]cc3)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H23N7O/c27-17(23-13-2-3-13)5-4-14-10-15-11-25(8-1-9-26(15)24-14)19-16-6-7-20-18(16)21-12-22-19/h6-7,10,12-13H,1-5,8-9,11H2,(H,23,27)(H,20,21,22)
• InChIKey: GNSJWWOPZIRLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
• IUPAC Traditional name: N-cyclopropyl-3-(5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
• Synonyms: N-cyclopropyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.550646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.45741445
• LogD (pH = 7.4): 0.83624285
• Log P: 1.0177609
• Molar Refractivity: 114.2083 cm^3
• Polarizability: 38.714928 Å^3
• Polar Surface Area: 91.73 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: -0.25
• LOG S: -2.96
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 5