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

• ChemBase编号: 847156
• 分子式: C13H20N4S
• 平均质量: 264.3897
• 单一同位素质量: 264.14086766
• SMILES: n1c(c(sc1C)CNC(Cn1cncc1)C)CC
• Canonical SMILES: CCc1nc(sc1CNC(Cn1cncc1)C)C
• InChI: InChI=1S/C13H20N4S/c1-4-12-13(18-11(3)16-12)7-15-10(2)8-17-6-5-14-9-17/h5-6,9-10,15H,4,7-8H2,1-3H3
• InChIKey: AJMLQERPUDIZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl][1-(1H-imidazol-1-yl)propan-2-yl]amine
• IUPAC传统名: [(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl][1-(imidazol-1-yl)propan-2-yl]amine
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(1H-imidazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6139643
• LogD (pH = 7.4): 0.36911467
• Log P: 1.6012995
• 摩尔折射率: 74.3169 cm^3
• 极化性: 28.681908 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.59
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6