methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl](1,3-thiazol-4-ylmethyl)amine

• ChemBase ID: 314019
• Molecular Formular: C11H15N3S2
• Molecular Mass: 253.3869
• Monoisotopic Mass: 253.0707395
• SMILES: n1c(c(sc1)CCN(Cc1ncsc1)C)C
• Canonical SMILES: CN(Cc1cscn1)CCc1scnc1C
• InChI: InChI=1S/C11H15N3S2/c1-9-11(16-8-12-9)3-4-14(2)5-10-6-15-7-13-10/h6-8H,3-5H2,1-2H3
• InChIKey: OOLJXHVBJRWUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl](1,3-thiazol-4-ylmethyl)amine
• IUPAC Traditional name: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl](1,3-thiazol-4-ylmethyl)amine
• Synonyms: N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-(1,3-thiazol-4-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.12594464
• LogD (pH = 7.4): 1.3722049
• Log P: 1.590644
• Molar Refractivity: 68.3489 cm^3
• Polarizability: 26.058361 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.99
• LOG S: -0.89
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5