N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 503174
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: c12c(N3CCC(CC3)NCCn3nc(nc3C)C)ncnc2c(cs1)C
• Canonical SMILES: Cc1nc(n(n1)CCNC1CCN(CC1)c1ncnc2c1scc2C)C
• InChI: InChI=1S/C18H25N7S/c1-12-10-26-17-16(12)20-11-21-18(17)24-7-4-15(5-8-24)19-6-9-25-14(3)22-13(2)23-25/h10-11,15,19H,4-9H2,1-3H3
• InChIKey: QXBQYSWJKFYKAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(7-methylthieno[3,2-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): -0.94529116
• LogD (pH = 7.4): 0.06810525
• Log P: 2.375367
• 摩尔折射率: 116.8617 cm^3
• 极化性: 40.262913 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: -2.78
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5