(butan-2-yl)(pyridin-3-ylmethyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 383091
• Molecular Formular: C14H19N3S
• Molecular Mass: 261.38576
• Monoisotopic Mass: 261.12996862
• SMILES: n1c(scc1)CN(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1nccs1)Cc1cccnc1)C
• InChI: InChI=1S/C14H19N3S/c1-3-12(2)17(11-14-16-7-8-18-14)10-13-5-4-6-15-9-13/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: JOFVCMUILWYWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)(pyridin-3-ylmethyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: (pyridin-3-ylmethyl)(sec-butyl)(1,3-thiazol-2-ylmethyl)amine
• Synonyms: N-(pyridin-3-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)butan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82895255
• LogD (pH = 7.4): 2.2678244
• Log P: 2.449308
• Molar Refractivity: 75.2832 cm^3
• Polarizability: 29.369074 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.96
• LOG S: -0.47
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 6