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

• ChemBase编号: 476020
• 分子式: C19H27N7S
• 平均质量: 385.52958
• 单一同位素质量: 385.2048649
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NC(c2ncnn2CC)C)CC1
• Canonical SMILES: CCn1ncnc1C(NC1CCN(CC1)c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C19H27N7S/c1-5-26-17(21-11-23-26)13(3)24-15-6-8-25(9-7-15)18-16-12(2)14(4)27-19(16)22-10-20-18/h10-11,13,15,24H,5-9H2,1-4H3
• InChIKey: UEJUXODBRBWDNZ-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-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• 别名: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0149775
• LogD (pH = 7.4): 2.7293565
• Log P: 3.2633162
• 摩尔折射率: 122.2706 cm^3
• 极化性: 41.523277 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.88
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5