N,N-dimethyl-2-{[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 643142
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)C)CCC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCCc1nc(NCc2nn3c(c2)CN(CCC3)C(=O)N(C)C)cc(n1)C
• InChI: InChI=1S/C19H29N7O/c1-5-7-17-21-14(2)10-18(22-17)20-12-15-11-16-13-25(19(27)24(3)4)8-6-9-26(16)23-15/h10-11H,5-9,12-13H2,1-4H3,(H,20,21,22)
• InChIKey: MJKLQYKBXOULAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-{[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: N,N-dimethyl-2-{[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.07796
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0966985
• LogD (pH = 7.4): 1.344626
• Log P: 1.4562228
• Molar Refractivity: 118.7251 cm^3
• Polarizability: 39.646084 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.43
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5