1-(2-chloropyridin-3-yl)-3-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)urea

• ChemBase ID: 550693
• Molecular Formular: C16H24ClN5O
• Molecular Mass: 337.84766
• Monoisotopic Mass: 337.16693809
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNC(=O)Nc1c(nccc1)Cl
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)CNC(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C16H24ClN5O/c1-21-7-9-22(10-8-21)12-16(4-5-16)11-19-15(23)20-13-3-2-6-18-14(13)17/h2-3,6H,4-5,7-12H2,1H3,(H2,19,20,23)
• InChIKey: UXOVZDIYHBKGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridin-3-yl)-3-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)urea
• IUPAC Traditional name: 1-(2-chloropyridin-3-yl)-3-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)urea
• Synonyms: N-(2-chloropyridin-3-yl)-N'-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.373816
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6219321
• LogD (pH = 7.4): 0.147034
• Log P: 1.1413093
• Molar Refractivity: 94.0953 cm^3
• Polarizability: 35.573807 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -2.15
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 5