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

• ChemBase编号: 634890
• 分子式: C16H26N4S
• 平均质量: 306.46944
• 单一同位素质量: 306.18781785
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1scc(c1)CN(C)C)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C16H26N4S/c1-12-16(13(2)20(6)17-12)10-19(5)9-15-7-14(11-21-15)8-18(3)4/h7,11H,8-10H2,1-6H3
• InChIKey: NUKKEESNDJGTRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6410005
• LogD (pH = 7.4): 0.8099594
• Log P: 2.2521853
• 摩尔折射率: 103.2905 cm^3
• 极化性: 34.759598 Å^3
• 极化表面积: 24.3 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: 2.16
• LOG S: -2.27
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6