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

• ChemBase编号: 383638
• 分子式: C17H24N8S
• 平均质量: 372.49106
• 单一同位素质量: 372.18446381
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(CC1)NCCc1nc([nH]n1)N
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CCC(CC1)NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H24N8S/c1-10-11(2)26-16-14(10)15(20-9-21-16)25-7-4-12(5-8-25)19-6-3-13-22-17(18)24-23-13/h9,12,19H,3-8H2,1-2H3,(H3,18,22,23,24)
• InChIKey: CABVMTUHUKCCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.46185
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.56050843
• LogD (pH = 7.4): 0.5946391
• Log P: 2.4768045
• 摩尔折射率: 106.8689 cm^3
• 极化性: 38.993275 Å^3
• 极化表面积: 108.64 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: 3
• Log P: 1.11
• LOG S: -1.86
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5