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

• ChemBase编号: 856935
• 分子式: C16H17N3S2
• 平均质量: 315.45628
• 单一同位素质量: 315.08638956
• SMILES: s1c(ccc1C)CN(Cc1nccs1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1nccs1)Cc1ccncc1
• InChI: InChI=1S/C16H17N3S2/c1-13-2-3-15(21-13)11-19(12-16-18-8-9-20-16)10-14-4-6-17-7-5-14/h2-9H,10-12H2,1H3
• InChIKey: IMWODPSEAOAZNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: [(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-(5-methyl-2-thienyl)-N-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.378411
• LogD (pH = 7.4): 3.3847437
• Log P: 3.4366179
• 摩尔折射率: 88.1506 cm^3
• 极化性: 33.84862 Å^3
• 极化表面积: 29.02 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: 0
• Log P: 2.4
• LOG S: -1.25
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6