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

• ChemBase编号: 774518
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: c12c(N3CCC(CC3)NCCc3n(cnn3)CC)ncnc1sc(c2)C
• Canonical SMILES: CCn1cnnc1CCNC1CCN(CC1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C18H25N7S/c1-3-24-12-22-23-16(24)4-7-19-14-5-8-25(9-6-14)17-15-10-13(2)26-18(15)21-11-20-17/h10-12,14,19H,3-9H2,1-2H3
• InChIKey: KWGXQSWFWSGDIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.386258
• LogD (pH = 7.4): -0.4353262
• Log P: 1.8215573
• 摩尔折射率: 107.4251 cm^3
• 极化性: 39.701077 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.24
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6