6-methyl-2-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyridin-3-ol

• ChemBase ID: 651429
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: c1(nc(ccc1O)C)CN(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(c(n1)CN(Cc1ccc(s1)C)Cc1ccncc1)O
• InChI: InChI=1S/C19H21N3OS/c1-14-3-6-19(23)18(21-14)13-22(11-16-7-9-20-10-8-16)12-17-5-4-15(2)24-17/h3-10,23H,11-13H2,1-2H3
• InChIKey: MOCPDHQBAFUAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyridin-3-ol
• IUPAC Traditional name: 6-methyl-2-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyridin-3-ol
• Synonyms: 6-methyl-2-{[[(5-methyl-2-thienyl)methyl](pyridin-4-ylmethyl)amino]methyl}pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.371777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6288896
• LogD (pH = 7.4): 3.1168315
• Log P: 3.1709657
• Molar Refractivity: 97.5085 cm^3
• Polarizability: 37.543736 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -2.19
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6