1-[(4-hydroxy-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}azepan-4-yl)methyl]-3,3-dimethylurea

• ChemBase ID: 830056
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC(CNC(=O)N(C)C)(O)CCC1
• Canonical SMILES: O=C(N(C)C)NCC1(O)CCCN(CC1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C17H24N6O3/c1-21(2)16(25)19-12-17(26)5-3-8-22(10-6-17)15(24)13-11-20-23-9-4-7-18-14(13)23/h4,7,9,11,26H,3,5-6,8,10,12H2,1-2H3,(H,19,25)
• InChIKey: FCCZJWCKPXCFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-hydroxy-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}azepan-4-yl)methyl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(4-hydroxy-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}azepan-4-yl)methyl]-3,3-dimethylurea
• Synonyms: N'-{[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-4-azepanyl]methyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.172431
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1541781
• LogD (pH = 7.4): -1.1541747
• Log P: -1.1541746
• Molar Refractivity: 106.7676 cm^3
• Polarizability: 35.96985 Å^3
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.72
• LOG S: -0.81
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 3