[(5-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 768424
• 分子式: C18H19N3S
• 平均质量: 309.42856
• 单一同位素质量: 309.12996862
• SMILES: s1c(ccc1C)CN(Cc1ncccc1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1ccccn1)Cc1ccncc1
• InChI: InChI=1S/C18H19N3S/c1-15-5-6-18(22-15)14-21(12-16-7-10-19-11-8-16)13-17-4-2-3-9-20-17/h2-11H,12-14H2,1H3
• InChIKey: WYWYUZUBIWNGHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2319334
• LogD (pH = 7.4): 3.4674153
• Log P: 3.568458
• 摩尔折射率: 90.9361 cm^3
• 极化性: 35.184586 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: 2.56
• LOG S: -1.34
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6