6-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 706898
• 分子式: C17H26N8
• 平均质量: 342.44194
• 单一同位素质量: 342.22804287
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)N)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)c1ncnc(c1)N)C
• InChI: InChI=1S/C17H26N8/c1-23(2)10-16-21-22-17(25(16)13-3-4-13)12-5-7-24(8-6-12)15-9-14(18)19-11-20-15/h9,11-13H,3-8,10H2,1-2H3,(H2,18,19,20)
• InChIKey: ILCBAKALVMJWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 6-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidin-4-amine
• 别名: 6-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.096251
• LogD (pH = 7.4): 0.2594993
• Log P: 0.53541744
• 摩尔折射率: 101.8638 cm^3
• 极化性: 36.51844 Å^3
• 极化表面积: 88.99 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: -0.02
• LOG S: -1.98
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5