3-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]azetidin-3-yl}pyridine

• ChemBase编号: 727123
• 分子式: C15H19N3S
• 平均质量: 273.39646
• 单一同位素质量: 273.12996862
• SMILES: c1(sc(nc1CC)C)CN1CC(C1)c1cnccc1
• Canonical SMILES: CCc1nc(sc1CN1CC(C1)c1cccnc1)C
• InChI: InChI=1S/C15H19N3S/c1-3-14-15(19-11(2)17-14)10-18-8-13(9-18)12-5-4-6-16-7-12/h4-7,13H,3,8-10H2,1-2H3
• InChIKey: IGOZBHGUDQRMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]azetidin-3-yl}pyridine
• 别名: 3-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.588289
• LogD (pH = 7.4): 1.1922027
• Log P: 1.9447354
• 摩尔折射率: 78.5032 cm^3
• 极化性: 30.237898 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -0.29
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4