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

• ChemBase编号: 577824
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c12c(N3CCC(N(Cc4n(ccn4)CC)C)CC3)ncnc1sc(c2)C
• Canonical SMILES: CCn1ccnc1CN(C1CCN(CC1)c1ncnc2c1cc(s2)C)C
• InChI: InChI=1S/C19H26N6S/c1-4-24-10-7-20-17(24)12-23(3)15-5-8-25(9-6-15)18-16-11-14(2)26-19(16)22-13-21-18/h7,10-11,13,15H,4-6,8-9,12H2,1-3H3
• InChIKey: WKEATAYJFZJQOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8993244
• LogD (pH = 7.4): 2.4958212
• Log P: 2.928044
• 摩尔折射率: 107.8042 cm^3
• 极化性: 40.64759 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: 2.37
• LOG S: -2.92
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5