4-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-1H-indole

• ChemBase ID: 860599
• Molecular Formular: C17H18ClN5
• Molecular Mass: 327.81132
• Monoisotopic Mass: 327.12507328
• SMILES: c1(N2CCN(Cc3c4c([nH]cc4)ccc3)CC2)ncc(cn1)Cl
• Canonical SMILES: Clc1cnc(nc1)N1CCN(CC1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H18ClN5/c18-14-10-20-17(21-11-14)23-8-6-22(7-9-23)12-13-2-1-3-16-15(13)4-5-19-16/h1-5,10-11,19H,6-9,12H2
• InChIKey: AGSBJMCJAKARRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 4-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-1H-indole
• Synonyms: 4-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.340809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6933522
• LogD (pH = 7.4): 2.4510345
• Log P: 3.1109648
• Molar Refractivity: 93.6509 cm^3
• Polarizability: 36.363365 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -2.58
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3