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

• ChemBase编号: 592691
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: c12c(N3CCC(CC3)NCCc3ncnn3C)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)NCCc1ncnn1C
• InChI: InChI=1S/C17H23N7S/c1-12-9-14-16(20-10-21-17(14)25-12)24-7-4-13(5-8-24)18-6-3-15-19-11-22-23(15)2/h9-11,13,18H,3-8H2,1-2H3
• InChIKey: RPPCDLZBLOSHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: 1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(1-methyl-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): -1.147833
• LogD (pH = 7.4): -0.20994967
• Log P: 2.0613353
• 摩尔折射率: 112.6863 cm^3
• 极化性: 37.85306 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: 1.03
• LOG S: -1.68
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5