(1H-1,3-benzodiazol-2-ylmethyl)[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

• ChemBase编号: 514253
• 分子式: C16H20N4S
• 平均质量: 300.4218
• 单一同位素质量: 300.14086766
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc2c([nH]1)cccc2)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(Cc1nc2c([nH]1)cccc2)C)C)C
• InChI: InChI=1S/C16H20N4S/c1-10(16-11(2)21-12(3)17-16)20(4)9-15-18-13-7-5-6-8-14(13)19-15/h5-8,10H,9H2,1-4H3,(H,18,19)
• InChIKey: AJUCJKMNLPUNAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• 别名: (1H-benzimidazol-2-ylmethyl)[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

理论计算性质

JChem

• Acid pKa: 11.48017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.497061
• LogD (pH = 7.4): 3.0612965
• Log P: 3.0764947
• 摩尔折射率: 86.1279 cm^3
• 极化性: 34.43152 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.12
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4