1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-amine

• ChemBase编号: 780733
• 分子式: C17H22N6S2
• 平均质量: 374.52678
• 单一同位素质量: 374.13473673
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NCc2c(nns2)C)CC1
• Canonical SMILES: Cc1nnsc1CNC1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C17H22N6S2/c1-10-12(3)24-17-15(10)16(19-9-20-17)23-6-4-13(5-7-23)18-8-14-11(2)21-22-25-14/h9,13,18H,4-8H2,1-3H3
• InChIKey: LBRDHVYPDIGQHH-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-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-amine
• 别名: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.69441295
• LogD (pH = 7.4): 2.4169679
• Log P: 3.3757844
• 摩尔折射率: 104.2972 cm^3
• 极化性: 38.858326 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.48
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4