3,3-dimethyl-1-[(5-{[1-(propan-2-yl)piperidin-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea

• ChemBase ID: 786619
• Molecular Formular: C20H36N6O
• Molecular Mass: 376.53944
• Monoisotopic Mass: 376.2950598
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H36N6O/c1-16(2)25-10-6-17(7-11-25)14-24-8-5-9-26-19(15-24)12-18(22-26)13-21-20(27)23(3)4/h12,16-17H,5-11,13-15H2,1-4H3,(H,21,27)
• InChIKey: GLLOXPNNXWQZAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(5-{[1-(propan-2-yl)piperidin-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea
• IUPAC Traditional name: 1-({5-[(1-isopropylpiperidin-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• Synonyms: N'-({5-[(1-isopropylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.96355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.119154
• LogD (pH = 7.4): -2.317673
• Log P: 0.5516219
• Molar Refractivity: 121.5796 cm^3
• Polarizability: 42.29613 Å^3
• Polar Surface Area: 56.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.72
• Polar Surface Area: 56.64 Å^2
• Rotatable Bonds: 5