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

• ChemBase ID: 866031
• Molecular Formular: C15H22N8O
• Molecular Mass: 330.38818
• Monoisotopic Mass: 330.19165736
• SMILES: c12n(nc(c1)CNc1nc(ncc1)N)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ccnc(n1)N)N(C)C
• InChI: InChI=1S/C15H22N8O/c1-21(2)15(24)22-6-3-7-23-12(10-22)8-11(20-23)9-18-13-4-5-17-14(16)19-13/h4-5,8H,3,6-7,9-10H2,1-2H3,(H3,16,17,18,19)
• InChIKey: GDMKWFDPNOQXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-aminopyrimidin-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-{[(2-aminopyrimidin-4-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-{[(2-aminopyrimidin-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: 16.820515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0438766
• LogD (pH = 7.4): -0.98570234
• Log P: -0.7088301
• Molar Refractivity: 104.9277 cm^3
• Polarizability: 33.611473 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.09
• LOG S: -3.0
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 3