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

• ChemBase编号: 323884
• 分子式: C16H24N10
• 平均质量: 356.42876
• 单一同位素质量: 356.21854082
• SMILES: n1c(cc2n(c1N)cnn2)N1CC(c2n(c(nn2)CN(C)C)C)CCC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1nc(N)n2c(c1)nnc2)C
• InChI: InChI=1S/C16H24N10/c1-23(2)9-14-21-22-15(24(14)3)11-5-4-6-25(8-11)12-7-13-20-18-10-26(13)16(17)19-12/h7,10-11H,4-6,8-9H2,1-3H3,(H2,17,19)
• InChIKey: FFNKDAKGPDVELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-{5-[(dimethylamino)methyl]-4-methyl-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-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• 别名: 7-(3-{5-[(dimethylamino)methyl]-4-methyl-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): -3.3568501
• LogD (pH = 7.4): -1.2836914
• Log P: -1.133439
• 摩尔折射率: 105.2847 cm^3
• 极化性: 36.580482 Å^3
• 极化表面积: 106.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.44
• LOG S: -0.87
• 极化表面积: 106.29 Å^2
• 可自由旋转的化学键: 4