1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpiperidin-4-amine

• ChemBase编号: 695979
• 分子式: C20H28N6S
• 平均质量: 384.54152
• 单一同位素质量: 384.20961593
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(N(Cc2n(ccn2)CC)C)CC1
• Canonical SMILES: CCn1ccnc1CN(C1CCN(CC1)c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C20H28N6S/c1-5-25-11-8-21-17(25)12-24(4)16-6-9-26(10-7-16)19-18-14(2)15(3)27-20(18)23-13-22-19/h8,11,13,16H,5-7,9-10,12H2,1-4H3
• InChIKey: PWHYVHIJQVIROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpiperidin-4-amine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[(1-ethylimidazol-2-yl)methyl]-N-methylpiperidin-4-amine
• 别名: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4162008
• LogD (pH = 7.4): 3.009287
• Log P: 3.4414656
• 摩尔折射率: 112.8454 cm^3
• 极化性: 42.404877 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.41
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5