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

• ChemBase编号: 662818
• 分子式: C20H20N4S
• 平均质量: 348.4646
• 单一同位素质量: 348.14086766
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1nc2c([nH]1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C20H20N4S/c1-15-6-7-17(25-15)13-24(12-16-8-10-21-11-9-16)14-20-22-18-4-2-3-5-19(18)23-20/h2-11H,12-14H2,1H3,(H,22,23)
• InChIKey: GIHCRDSMPSAGLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.47985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8072288
• LogD (pH = 7.4): 3.9786873
• Log P: 4.064083
• 摩尔折射率: 101.8527 cm^3
• 极化性: 40.423687 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: 3.48
• LOG S: -2.41
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6