3-{[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 438361
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CN(CCC(=O)Nc1nccs1)C
• Canonical SMILES: O=C(Nc1nccs1)CCN(Cc1[nH]c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C17H21N5OS/c1-11-8-13-14(9-12(11)2)20-15(19-13)10-22(3)6-4-16(23)21-17-18-5-7-24-17/h5,7-9H,4,6,10H2,1-3H3,(H,19,20)(H,18,21,23)
• InChIKey: RZWGBBHLDWMFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-[[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl](methyl)amino]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.742096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8339993
• LogD (pH = 7.4): 2.448311
• Log P: 2.7932508
• Molar Refractivity: 96.6636 cm^3
• Polarizability: 37.474766 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -4.23
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6