1-({5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea

• ChemBase ID: 686689
• Molecular Formular: C17H28N6O
• Molecular Mass: 332.44382
• Monoisotopic Mass: 332.23245955
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H28N6O/c1-21(2)17(24)19-7-12-6-13-10-22(4-3-5-23(13)20-12)11-16-14-8-18-9-15(14)16/h6,14-16,18H,3-5,7-11H2,1-2H3,(H,19,24)/t14-,15+,16+
• InChIKey: GHNRVQSVFDTDRY-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC Traditional name: 1-({5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• Synonyms: N'-({5-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.863417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.134118
• LogD (pH = 7.4): -5.2438574
• Log P: -1.2277266
• Molar Refractivity: 105.0565 cm^3
• Polarizability: 36.051018 Å^3
• Polar Surface Area: 65.43 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: -1.07
• LOG S: -2.02
• Polar Surface Area: 65.43 Å^2
• Rotatable Bonds: 4