3-[(isoquinolin-5-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]propan-1-ol

• ChemBase ID: 370125
• Molecular Formular: C19H22N2OS
• Molecular Mass: 326.45578
• Monoisotopic Mass: 326.14528433
• SMILES: s1c(ccc1C)CN(Cc1c2c(cncc2)ccc1)CCCO
• Canonical SMILES: OCCCN(Cc1cccc2c1ccnc2)Cc1ccc(s1)C
• InChI: InChI=1S/C19H22N2OS/c1-15-6-7-18(23-15)14-21(10-3-11-22)13-17-5-2-4-16-12-20-9-8-19(16)17/h2,4-9,12,22H,3,10-11,13-14H2,1H3
• InChIKey: IVPKFOJGCLWPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(isoquinolin-5-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]propan-1-ol
• IUPAC Traditional name: 3-[(isoquinolin-5-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]propan-1-ol
• Synonyms: 3-{(isoquinolin-5-ylmethyl)[(5-methyl-2-thienyl)methyl]amino}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.01994265
• LogD (pH = 7.4): 1.5596391
• Log P: 3.33952
• Molar Refractivity: 96.6105 cm^3
• Polarizability: 38.32533 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -3.41
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7