1-(2-chloropyridin-3-yl)-3-cyclopropyl-3-(1,3-thiazol-2-ylmethyl)urea

• ChemBase ID: 510276
• Molecular Formular: C13H13ClN4OS
• Molecular Mass: 308.78652
• Monoisotopic Mass: 308.04985974
• SMILES: C(=O)(N(C1CC1)Cc1nccs1)Nc1c(nccc1)Cl
• Canonical SMILES: O=C(N(C1CC1)Cc1nccs1)Nc1cccnc1Cl
• InChI: InChI=1S/C13H13ClN4OS/c14-12-10(2-1-5-16-12)17-13(19)18(9-3-4-9)8-11-15-6-7-20-11/h1-2,5-7,9H,3-4,8H2,(H,17,19)
• InChIKey: DGBNETZYYVEULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridin-3-yl)-3-cyclopropyl-3-(1,3-thiazol-2-ylmethyl)urea
• IUPAC Traditional name: 1-(2-chloropyridin-3-yl)-3-cyclopropyl-3-(1,3-thiazol-2-ylmethyl)urea
• Synonyms: N'-(2-chloropyridin-3-yl)-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.233882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8531102
• LogD (pH = 7.4): 1.8532461
• Log P: 1.853309
• Molar Refractivity: 79.4595 cm^3
• Polarizability: 29.64212 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -3.15
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4