3-(6-chloropyridin-3-yl)-1-[2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)ethyl]urea

• ChemBase ID: 453419
• Molecular Formular: C14H19ClN4O
• Molecular Mass: 294.77986
• Monoisotopic Mass: 294.12473893
• SMILES: C(=O)(Nc1cnc(Cl)cc1)NCCC1=CCN(CC1)C
• Canonical SMILES: CN1CCC(=CC1)CCNC(=O)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C14H19ClN4O/c1-19-8-5-11(6-9-19)4-7-16-14(20)18-12-2-3-13(15)17-10-12/h2-3,5,10H,4,6-9H2,1H3,(H2,16,18,20)
• InChIKey: ZPKDMOIZZSPVGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloropyridin-3-yl)-1-[2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)ethyl]urea
• IUPAC Traditional name: 3-(6-chloropyridin-3-yl)-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea
• Synonyms: N-(6-chloropyridin-3-yl)-N'-[2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.248067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7887888
• LogD (pH = 7.4): -0.12111531
• Log P: 1.311986
• Molar Refractivity: 83.8467 cm^3
• Polarizability: 30.83241 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -3.35
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4