(1H-1,3-benzodiazol-2-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 792971
• 分子式: C19H18N4S
• 平均质量: 334.43802
• 单一同位素质量: 334.1252176
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1nc2c([nH]1)cccc2)Cc1cscc1
• InChI: InChI=1S/C19H18N4S/c1-2-6-18-17(5-1)21-19(22-18)13-23(12-16-7-9-24-14-16)11-15-4-3-8-20-10-15/h1-10,14H,11-13H2,(H,21,22)
• InChIKey: NPLNEJMJUBQTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (1H-benzimidazol-2-ylmethyl)(pyridin-3-ylmethyl)(3-thienylmethyl)amine

理论计算性质

JChem

• Acid pKa: 11.4798565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.459138
• LogD (pH = 7.4): 3.2553575
• Log P: 3.285783
• 摩尔折射率: 97.0123 cm^3
• 极化性: 38.658237 Å^3
• 极化表面积: 44.81 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: 2.98
• LOG S: -1.88
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6