3-(1H-indazol-7-yl)-1-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}urea

• ChemBase ID: 585531
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: c1(N2CCN(CC2)CCNC(=O)Nc2c3[nH]ncc3ccc2)ncccn1
• Canonical SMILES: O=C(Nc1cccc2c1[nH]nc2)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H22N8O/c27-18(23-15-4-1-3-14-13-22-24-16(14)15)21-7-8-25-9-11-26(12-10-25)17-19-5-2-6-20-17/h1-6,13H,7-12H2,(H,22,24)(H2,21,23,27)
• InChIKey: OWSAWNJHUBXBEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indazol-7-yl)-1-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}urea
• IUPAC Traditional name: 3-(1H-indazol-7-yl)-1-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}urea
• Synonyms: N-1H-indazol-7-yl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.491108
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.059132047
• LogD (pH = 7.4): 0.88976187
• Log P: 0.93630856
• Molar Refractivity: 105.6875 cm^3
• Polarizability: 39.60685 Å^3
• Polar Surface Area: 102.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.76
• LOG S: -3.38
• Polar Surface Area: 102.07 Å^2
• Rotatable Bonds: 5