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

• ChemBase编号: 435125
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NC(c2nc(no2)CC)C)CC1
• Canonical SMILES: CCc1noc(n1)C(NC1CCN(CC1)c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C19H26N6OS/c1-5-15-23-18(26-24-15)12(3)22-14-6-8-25(9-7-14)17-16-11(2)13(4)27-19(16)21-10-20-17/h10,12,14,22H,5-9H2,1-4H3
• InChIKey: WYPGCVXJPRRJPG-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-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-amine
• 别名: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[1-(3-ethyl-1,2,4-oxadiazol-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): 2.414319
• LogD (pH = 7.4): 3.9532185
• Log P: 4.199
• 摩尔折射率: 109.3119 cm^3
• 极化性: 40.720364 Å^3
• 极化表面积: 79.97 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: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.22
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5