7-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase编号: 795047
• 分子式: C17H26N10
• 平均质量: 370.45534
• 单一同位素质量: 370.23419088
• SMILES: n1c(n2c(cc1N1CCC(c3n(c(nn3)CN(C)C)CC)CC1)nnc2)N
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nc(N)n2c(c1)nnc2)CN(C)C
• InChI: InChI=1S/C17H26N10/c1-4-26-15(10-24(2)3)22-23-16(26)12-5-7-25(8-6-12)13-9-14-21-19-11-27(14)17(18)20-13/h9,11-12H,4-8,10H2,1-3H3,(H2,18,20)
• InChIKey: QJQPFWWVIHKBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC传统名: 7-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• 别名: 7-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.1615567
• LogD (pH = 7.4): -1.084107
• Log P: -0.93253845
• 摩尔折射率: 110.1873 cm^3
• 极化性: 38.41429 Å^3
• 极化表面积: 106.29 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: 6
• 质子供体: 1
• Log P: -0.94
• LOG S: -1.4
• 极化表面积: 106.29 Å^2
• 可自由旋转的化学键: 5