2-{[(2S)-2-amino-2-cyclohexylacetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 465049
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: c12n(nc(c1)CNC(=O)[C@H](C1CCCCC1)N)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C([C@H](C1CCCCC1)N)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H30N6O2/c1-22(2)18(26)23-8-9-24-15(12-23)10-14(21-24)11-20-17(25)16(19)13-6-4-3-5-7-13/h10,13,16H,3-9,11-12,19H2,1-2H3,(H,20,25)/t16-/m0/s1
• InChIKey: QHAVLDWZZJHIIG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2S)-2-amino-2-cyclohexylacetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-{[(2S)-2-amino-2-cyclohexylacetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-({[(2S)-2-amino-2-cyclohexylacetyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.684264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.854564
• LogD (pH = 7.4): -1.2661093
• Log P: -0.1401236
• Molar Refractivity: 110.3989 cm^3
• Polarizability: 38.40223 Å^3
• Polar Surface Area: 96.49 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: -0.05
• LOG S: -3.11
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 4