1-(6-chloropyridin-3-yl)-3-[(1-ethylpyrrolidin-3-yl)methyl]urea

• ChemBase ID: 843816
• Molecular Formular: C13H19ClN4O
• Molecular Mass: 282.76916
• Monoisotopic Mass: 282.12473893
• SMILES: C(=O)(Nc1cnc(Cl)cc1)NCC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)CNC(=O)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C13H19ClN4O/c1-2-18-6-5-10(9-18)7-16-13(19)17-11-3-4-12(14)15-8-11/h3-4,8,10H,2,5-7,9H2,1H3,(H2,16,17,19)
• InChIKey: SNXITMAILUSKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-3-yl)-3-[(1-ethylpyrrolidin-3-yl)methyl]urea
• IUPAC Traditional name: 1-(6-chloropyridin-3-yl)-3-[(1-ethylpyrrolidin-3-yl)methyl]urea
• Synonyms: N-(6-chloropyridin-3-yl)-N'-[(1-ethylpyrrolidin-3-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.248358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.171014
• LogD (pH = 7.4): -0.7324334
• Log P: 1.148839
• Molar Refractivity: 78.5215 cm^3
• Polarizability: 29.241982 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: 2.14
• LOG S: -3.09
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4