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

• ChemBase编号: 651454
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: c1(ncnn1CC)C(NC1CCN(c2c3sccc3ncn2)CC1)C
• Canonical SMILES: CCn1ncnc1C(NC1CCN(CC1)c1ncnc2c1scc2)C
• InChI: InChI=1S/C17H23N7S/c1-3-24-16(20-11-21-24)12(2)22-13-4-7-23(8-5-13)17-15-14(6-9-25-15)18-10-19-17/h6,9-13,22H,3-5,7-8H2,1-2H3
• InChIKey: MFTIRMJKLQIJSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12629819
• LogD (pH = 7.4): 1.588458
• Log P: 2.1224225
• 摩尔折射率: 111.8485 cm^3
• 极化性: 38.661583 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: 2.19
• LOG S: -2.67
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5