[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 778441
• 分子式: C18H21N3S
• 平均质量: 311.44444
• 单一同位素质量: 311.14561869
• SMILES: c1(nc(sc1C)C)C(N(Cc1c2c(ncc1)cccc2)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C18H21N3S/c1-12(18-13(2)22-14(3)20-18)21(4)11-15-9-10-19-17-8-6-5-7-16(15)17/h5-10,12H,11H2,1-4H3
• InChIKey: RUYJVMWZRGPXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)(quinolin-4-ylmethyl)amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-(quinolin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7971885
• LogD (pH = 7.4): 3.4691284
• Log P: 3.8747249
• 摩尔折射率: 91.8117 cm^3
• 极化性: 36.75586 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: 3.23
• LOG S: -3.22
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4