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

• ChemBase ID: 517449
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c12n(nc(c1)CNc1c(c(cc(n1)C)C)C#N)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: N#Cc1c(C)cc(nc1NCc1cc2n(n1)CCCN(C2)C(=O)N(C)C)C
• InChI: InChI=1S/C19H25N7O/c1-13-8-14(2)22-18(17(13)10-20)21-11-15-9-16-12-25(19(27)24(3)4)6-5-7-26(16)23-15/h8-9H,5-7,11-12H2,1-4H3,(H,21,22)
• InChIKey: RGUGRHAQMRGALZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-cyano-4,6-dimethylpyridin-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-{[(3-cyano-4,6-dimethylpyridin-2-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-{[(3-cyano-4,6-dimethylpyridin-2-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: 16.28141
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5874505
• LogD (pH = 7.4): 0.64721644
• Log P: 0.64803547
• Molar Refractivity: 116.8144 cm^3
• Polarizability: 38.695637 Å^3
• Polar Surface Area: 90.08 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: 1.54
• LOG S: -3.46
• Polar Surface Area: 90.08 Å^2
• Rotatable Bonds: 3