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

• ChemBase ID: 507611
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c12n(nc(c1)CNC(=O)c1c(ncnc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1cncnc1C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H28N6O/c1-15-19(12-21-14-23-15)20(27)22-11-16-10-18-13-25(8-5-9-26(18)24-16)17-6-3-2-4-7-17/h10,12,14,17H,2-9,11,13H2,1H3,(H,22,27)
• InChIKey: IQXIJGCSJWQUEA-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)-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpyrimidine-5-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.052275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5485224
• LogD (pH = 7.4): 0.22473453
• Log P: 1.0383303
• Molar Refractivity: 116.6135 cm^3
• Polarizability: 39.788696 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -3.06
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4