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

• ChemBase ID: 418785
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c12n(nc(c1)CNc1ncc(cn1)OC)CCCN(C2)C1CCCCC1
• Canonical SMILES: COc1cnc(nc1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-26-18-12-21-19(22-13-18)20-11-15-10-17-14-24(8-5-9-25(17)23-15)16-6-3-2-4-7-16/h10,12-13,16H,2-9,11,14H2,1H3,(H,20,21,22)
• InChIKey: MMJWYQMHJOWWOE-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-methoxypyrimidin-2-amine
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methoxypyrimidin-2-amine
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-methoxypyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.587909
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7608926
• LogD (pH = 7.4): 1.0129336
• Log P: 1.8265367
• Molar Refractivity: 114.6499 cm^3
• Polarizability: 38.844868 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -2.4
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5