4,6-dimethyl-2-[({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-3-carbonitrile

• ChemBase ID: 342142
• Molecular Formular: C19H26N6
• Molecular Mass: 338.44994
• Monoisotopic Mass: 338.22189486
• SMILES: c12n(nc(c1)CNc1c(c(cc(n1)C)C)C#N)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNc1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C19H26N6/c1-4-6-24-7-5-8-25-17(13-24)10-16(23-25)12-21-19-18(11-20)14(2)9-15(3)22-19/h9-10H,4-8,12-13H2,1-3H3,(H,21,22)
• InChIKey: YBOKWVRMWKDAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-[({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethyl-2-[({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-3-carbonitrile
• Synonyms: 4,6-dimethyl-2-{[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.28141
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8060113
• LogD (pH = 7.4): 0.99128425
• Log P: 2.1866648
• Molar Refractivity: 113.3457 cm^3
• Polarizability: 37.77708 Å^3
• Polar Surface Area: 69.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -3.15
• Polar Surface Area: 69.77 Å^2
• Rotatable Bonds: 5