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

• ChemBase ID: 835149
• Molecular Formular: C16H23N7O2
• Molecular Mass: 345.39952
• Monoisotopic Mass: 345.19132301
• SMILES: c12n(nc(c1)CNc1ncnc(c1)OC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: COc1ncnc(c1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C16H23N7O2/c1-21(2)16(24)22-5-4-6-23-13(10-22)7-12(20-23)9-17-14-8-15(25-3)19-11-18-14/h7-8,11H,4-6,9-10H2,1-3H3,(H,17,18,19)
• InChIKey: YYBKUVSFDSMATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.915668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.20623621
• LogD (pH = 7.4): -0.12307666
• Log P: -0.12190393
• Molar Refractivity: 107.058 cm^3
• Polarizability: 35.000122 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -2.23
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4