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

• ChemBase ID: 653475
• Molecular Formular: C21H32N6
• Molecular Mass: 368.51898
• Monoisotopic Mass: 368.26884505
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)CC)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCc1cc(NCc2nn3c(c2)CN(CCC3)C2CCCCC2)nc(n1)C
• InChI: InChI=1S/C21H32N6/c1-3-17-13-21(24-16(2)23-17)22-14-18-12-20-15-26(10-7-11-27(20)25-18)19-8-5-4-6-9-19/h12-13,19H,3-11,14-15H2,1-2H3,(H,22,23,24)
• InChIKey: ZKRIXQXMVNTDFF-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)-6-ethyl-2-methylpyrimidin-4-amine
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-ethyl-2-methylpyrimidin-4-amine
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-6-ethyl-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.081978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.755949
• LogD (pH = 7.4): 2.2838788
• Log P: 3.2187262
• Molar Refractivity: 122.397 cm^3
• Polarizability: 41.685932 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: 3.32
• LOG S: -3.71
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5