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

• ChemBase ID: 367557
• Molecular Formular: C17H21N7OS
• Molecular Mass: 371.45994
• Monoisotopic Mass: 371.15282933
• SMILES: c12n(nc(c1)CNc1c3c(ncn1)scc3)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncnc2c1ccs2)N(C)C
• InChI: InChI=1S/C17H21N7OS/c1-22(2)17(25)23-5-3-6-24-13(10-23)8-12(21-24)9-18-15-14-4-7-26-16(14)20-11-19-15/h4,7-8,11H,3,5-6,9-10H2,1-2H3,(H,18,19,20)
• InChIKey: QAVZHKUJGFWOCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[({thieno[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-({thieno[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-[(thieno[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: 16.772783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6712383
• LogD (pH = 7.4): 0.6846232
• Log P: 0.68479663
• Molar Refractivity: 113.574 cm^3
• Polarizability: 37.97512 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -3.1
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3