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

• ChemBase ID: 747336
• Molecular Formular: C23H29N5OS
• Molecular Mass: 423.57426
• Monoisotopic Mass: 423.20928157
• SMILES: c1(c2nn(cc2)CC2CN(CCC2)C)c(nc(s1)NCc1cc2c(OCC2)cc1)C
• Canonical SMILES: CN1CCCC(C1)Cn1ccc(n1)c1sc(nc1C)NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C23H29N5OS/c1-16-22(20-7-10-28(26-20)15-18-4-3-9-27(2)14-18)30-23(25-16)24-13-17-5-6-21-19(12-17)8-11-29-21/h5-7,10,12,18H,3-4,8-9,11,13-15H2,1-2H3,(H,24,25)
• InChIKey: SLYHPKTZZAYYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.507625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13887903
• LogD (pH = 7.4): 1.457441
• Log P: 3.5137327
• Molar Refractivity: 133.5324 cm^3
• Polarizability: 47.356426 Å^3
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.4
• LOG S: -6.02
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 6