(2R)-2-amino-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methoxypropanamide

• ChemBase ID: 782883
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: c12n(nc(c1)CNC(=O)[C@H](N)COC)CCCN(C2)C1CCCCC1
• Canonical SMILES: COC[C@H](C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)N
• InChI: InChI=1S/C18H31N5O2/c1-25-13-17(19)18(24)20-11-14-10-16-12-22(8-5-9-23(16)21-14)15-6-3-2-4-7-15/h10,15,17H,2-9,11-13,19H2,1H3,(H,20,24)/t17-/m1/s1
• InChIKey: ZIKJEEDTNDCOMQ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methoxypropanamide
• IUPAC Traditional name: (2R)-2-amino-N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methoxypropanamide
• Synonyms: N~1~-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-O-methyl-D-serinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.599405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.5480237
• LogD (pH = 7.4): -1.0996106
• Log P: 0.21714696
• Molar Refractivity: 108.8357 cm^3
• Polarizability: 38.176304 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.68
• LOG S: -2.33
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 6