N4-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-2,4-diamine

• ChemBase ID: 850860
• Molecular Formular: C18H27N7
• Molecular Mass: 341.45388
• Monoisotopic Mass: 341.2327939
• SMILES: c12n(nc(c1)CNc1nc(ncc1)N)CCCN(C2)C1CCCCC1
• Canonical SMILES: Nc1nccc(n1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C18H27N7/c19-18-20-8-7-17(22-18)21-12-14-11-16-13-24(9-4-10-25(16)23-14)15-5-2-1-3-6-15/h7-8,11,15H,1-6,9-10,12-13H2,(H3,19,20,21,22)
• InChIKey: TWCPIVXTTMZRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-2,4-diamine
• Synonyms: N~4~-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.820515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1721218
• LogD (pH = 7.4): 0.6592609
• Log P: 1.7497394
• Molar Refractivity: 113.2006 cm^3
• Polarizability: 37.45747 Å^3
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -2.53
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 4