N-methyl-4-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 551524
• Molecular Formular: C17H21N5S
• Molecular Mass: 327.44714
• Monoisotopic Mass: 327.1517667
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2nc(sc2)NC)CCC1
• Canonical SMILES: CNc1scc(n1)CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C17H21N5S/c1-11-5-6-13-14(8-11)21-16(20-13)15-4-3-7-22(15)9-12-10-23-17(18-2)19-12/h5-6,8,10,15H,3-4,7,9H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: YZDKOUBRGWSCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-4-{[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-amine
• Synonyms: N-methyl-4-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.613678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3204618
• LogD (pH = 7.4): 3.0049033
• Log P: 3.0270083
• Molar Refractivity: 94.1316 cm^3
• Polarizability: 36.750145 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -2.25
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4