2-(4-{[4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3-thiazol-2-yl)pyrimidine

• ChemBase ID: 832430
• Molecular Formular: C18H14N6O3S
• Molecular Mass: 394.40716
• Monoisotopic Mass: 394.08480934
• SMILES: n1nc(cn1Cc1nc(sc1)c1ncccn1)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nnn(c1)Cc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H14N6O3S/c1-25-14-5-11(6-15-16(14)27-10-26-15)13-8-24(23-22-13)7-12-9-28-18(21-12)17-19-3-2-4-20-17/h2-6,8-9H,7,10H2,1H3
• InChIKey: FALFZWULMFJGRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3-thiazol-2-yl)pyrimidine
• IUPAC Traditional name: 2-(4-{[4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1,2,3-triazol-1-yl]methyl}-1,3-thiazol-2-yl)pyrimidine
• Synonyms: 2-(4-{[4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3-thiazol-2-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.6360269
• LogD (pH = 7.4): 2.6360276
• Log P: 2.6360276
• Molar Refractivity: 131.6523 cm^3
• Polarizability: 39.213108 Å^3
• Polar Surface Area: 97.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.86
• LOG S: -3.66
• Polar Surface Area: 97.07 Å^2
• Rotatable Bonds: 5