N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

• ChemBase ID: 422632
• Molecular Formular: C25H27N5OS
• Molecular Mass: 445.57978
• Monoisotopic Mass: 445.19363151
• SMILES: c1(c2nn(cc2)CCCc2nc(ccc2)C)c(nc(s1)NCc1cc2c(OCC2)cc1)C
• Canonical SMILES: Cc1cccc(n1)CCCn1ccc(n1)c1sc(nc1C)NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H27N5OS/c1-17-5-3-6-21(27-17)7-4-12-30-13-10-22(29-30)24-18(2)28-25(32-24)26-16-19-8-9-23-20(15-19)11-14-31-23/h3,5-6,8-10,13,15H,4,7,11-12,14,16H2,1-2H3,(H,26,28)
• InChIKey: YDAKDWKSEYWIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]pyrazol-3-yl}-1,3-thiazol-2-amine
• Synonyms: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methyl-5-{1-[3-(6-methyl-2-pyridinyl)propyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.507642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3924966
• LogD (pH = 7.4): 4.19686
• Log P: 4.230086
• Molar Refractivity: 139.3415 cm^3
• Polarizability: 49.57767 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.8
• LOG S: -8.66
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 8