({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine

• ChemBase编号: 622708
• 分子式: C19H25N3S
• 平均质量: 327.4869
• 单一同位素质量: 327.17691882
• SMILES: c1([nH]c2c(c1C)cccc2)CN(Cc1scc(c1)CN(C)C)C
• Canonical SMILES: CN(Cc1csc(c1)CN(Cc1[nH]c2c(c1C)cccc2)C)C
• InChI: InChI=1S/C19H25N3S/c1-14-17-7-5-6-8-18(17)20-19(14)12-22(4)11-16-9-15(13-23-16)10-21(2)3/h5-9,13,20H,10-12H2,1-4H3
• InChIKey: MJMYOTIVQZIGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC传统名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• 别名: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)methyl[(3-methyl-1H-indol-2-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 16.766659
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.231713
• LogD (pH = 7.4): 2.2701552
• Log P: 4.0255785
• 摩尔折射率: 100.6511 cm^3
• 极化性: 39.702873 Å^3
• 极化表面积: 22.27 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: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.71
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 6