5-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase ID: 792204
• Molecular Formular: C18H18N6OS
• Molecular Mass: 366.44012
• Monoisotopic Mass: 366.12628023
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H18N6OS/c1-11-19-18-20-12(9-16(25)24(18)22-11)10-23-8-4-6-14(23)17-21-13-5-2-3-7-15(13)26-17/h2-3,5,7,9,14,25H,4,6,8,10H2,1H3
• InChIKey: AKNMGYJHBXAOPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC Traditional name: 5-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• Synonyms: 5-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]methyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5991383
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6571038
• LogD (pH = 7.4): 3.0095282
• Log P: 3.1005588
• Molar Refractivity: 109.7806 cm^3
• Polarizability: 38.781612 Å^3
• Polar Surface Area: 79.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.76
• LOG S: -3.48
• Polar Surface Area: 79.44 Å^2
• Rotatable Bonds: 3