1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea

• ChemBase ID: 785313
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C19H21N5O3/c1-12(14-6-7-16-17(11-14)27-10-9-26-16)23(3)19(25)21-15-5-4-8-24-18(15)20-13(2)22-24/h4-8,11-12H,9-10H2,1-3H3,(H,21,25)
• InChIKey: QNGBWFKBROVTQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• IUPAC Traditional name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• Synonyms: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-N'-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.099631
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8950856
• LogD (pH = 7.4): 2.8951442
• Log P: 2.8952298
• Molar Refractivity: 112.698 cm^3
• Polarizability: 37.788525 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -3.13
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 3