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

• ChemBase ID: 615854
• Molecular Formular: C16H23N7OS
• Molecular Mass: 361.46512
• Monoisotopic Mass: 361.16847939
• SMILES: c12n(nc(c1)CNc1nc(ncc1)SC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CSc1nccc(n1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C16H23N7OS/c1-21(2)16(24)22-7-4-8-23-13(11-22)9-12(20-23)10-18-14-5-6-17-15(19-14)25-3/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,17,18,19)
• InChIKey: FNQWVRVTGVDINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.426538
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4057567
• LogD (pH = 7.4): 0.7415196
• Log P: 0.74831295
• Molar Refractivity: 112.9862 cm^3
• Polarizability: 37.36983 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.96
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4