N,N-dimethyl-2-[({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 322997
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: c12n(nc(c1)CNc1c3c(ncn1)[nH]cc3)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncnc2c1cc[nH]2)N(C)C
• InChI: InChI=1S/C17H22N8O/c1-23(2)17(26)24-6-3-7-25-13(10-24)8-12(22-25)9-19-16-14-4-5-18-15(14)20-11-21-16/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H2,18,19,20,21)
• InChIKey: GZVNPXMBMKFKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[({7H-pyrrolo[2,3-d]pyrimidin-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-({7H-pyrrolo[2,3-d]pyrimidin-4-ylamino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: N,N-dimethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.588552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6460649
• LogD (pH = 7.4): -0.3191023
• Log P: -0.09246615
• Molar Refractivity: 111.3204 cm^3
• Polarizability: 36.986073 Å^3
• Polar Surface Area: 94.97 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: 0.54
• LOG S: -2.25
• Polar Surface Area: 94.97 Å^2
• Rotatable Bonds: 3