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

• ChemBase编号: 313858
• 分子式: C16H17N3S2
• 平均质量: 315.45628
• 单一同位素质量: 315.08638956
• SMILES: c1(c(ccs1)C)CN(Cc1nccs1)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1CN(Cc1nccs1)Cc1ccccn1
• InChI: InChI=1S/C16H17N3S2/c1-13-5-8-20-15(13)11-19(12-16-18-7-9-21-16)10-14-4-2-3-6-17-14/h2-9H,10-12H2,1H3
• InChIKey: AJLMACSMQHOTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: [(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-(3-methyl-2-thienyl)-N-(pyridin-2-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): 2.973392
• LogD (pH = 7.4): 3.3770614
• Log P: 3.3856502
• 摩尔折射率: 87.6133 cm^3
• 极化性: 33.8462 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: 2.35
• LOG S: -1.2
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6