N-[1-(1H-imidazol-1-yl)butan-2-yl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 780056
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c12c(N3CCC(NC(Cn4cncc4)CC)CC3)ncnc2c(cs1)C
• Canonical SMILES: CCC(Cn1cncc1)NC1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C19H26N6S/c1-3-15(10-24-9-6-20-13-24)23-16-4-7-25(8-5-16)19-18-17(21-12-22-19)14(2)11-26-18/h6,9,11-13,15-16,23H,3-5,7-8,10H2,1-2H3
• InChIKey: RVMJQIWUKVKGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)butan-2-yl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[1-(imidazol-1-yl)butan-2-yl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[1-(1H-imidazol-1-ylmethyl)propyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6934799
• LogD (pH = 7.4): 0.29917094
• Log P: 3.0173159
• 摩尔折射率: 106.5134 cm^3
• 极化性: 41.308186 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.64
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6