dimethyl[1-(4-{6-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)ethyl]amine

• ChemBase编号: 571510
• 分子式: C17H19N3S
• 平均质量: 297.41786
• 单一同位素质量: 297.12996862
• SMILES: c12c(sc(c2)C)ncnc1c1ccc(C(N(C)C)C)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)c1ncnc2c1cc(s2)C)C)C
• InChI: InChI=1S/C17H19N3S/c1-11-9-15-16(18-10-19-17(15)21-11)14-7-5-13(6-8-14)12(2)20(3)4/h5-10,12H,1-4H3
• InChIKey: LOHXZEPEDJPTCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(4-{6-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(4-{6-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)phenyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1188048
• LogD (pH = 7.4): 2.7023134
• Log P: 4.3301306
• 摩尔折射率: 88.797 cm^3
• 极化性: 35.71904 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.41
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3