N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethyl-2,6-dimethylpyrimidin-4-amine

• ChemBase ID: 457136
• Molecular Formular: C22H34N6
• Molecular Mass: 382.54556
• Monoisotopic Mass: 382.28449512
• SMILES: c12n(nc(c1)CNc1nc(nc(c1CC)C)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCc1c(NCc2cc3n(n2)CCCN(C3)C2CCCCC2)nc(nc1C)C
• InChI: InChI=1S/C22H34N6/c1-4-21-16(2)24-17(3)25-22(21)23-14-18-13-20-15-27(11-8-12-28(20)26-18)19-9-6-5-7-10-19/h13,19H,4-12,14-15H2,1-3H3,(H,23,24,25)
• InChIKey: WMPOVEJWUCWHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethyl-2,6-dimethylpyrimidin-4-amine
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethyl-2,6-dimethylpyrimidin-4-amine
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-ethyl-2,6-dimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.545568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40008983
• LogD (pH = 7.4): 2.577361
• Log P: 3.4898024
• Molar Refractivity: 127.4123 cm^3
• Polarizability: 43.45129 Å^3
• Polar Surface Area: 58.87 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: 3.78
• LOG S: -4.21
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5