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

• ChemBase编号: 674605
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NC(c2ncnn2CC)C)CC1
• Canonical SMILES: CCn1ncnc1C(NC1CCN(CC1)c1nc(C)nc2c1ccs2)C
• InChI: InChI=1S/C18H25N7S/c1-4-25-16(19-11-20-25)12(2)21-14-5-8-24(9-6-14)17-15-7-10-26-18(15)23-13(3)22-17/h7,10-12,14,21H,4-6,8-9H2,1-3H3
• InChIKey: ITHGIUXYBPJTAJ-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-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(2-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): 0.24516027
• LogD (pH = 7.4): 2.0705442
• Log P: 2.6061232
• 摩尔折射率: 116.7975 cm^3
• 极化性: 39.77125 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: 1.57
• LOG S: -2.24
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5