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

• ChemBase编号: 534613
• 分子式: C17H28N8
• 平均质量: 344.45782
• 单一同位素质量: 344.24369294
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)C)N)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cc(C)nc(n1)N)CN(C)C
• InChI: InChI=1S/C17H28N8/c1-5-25-15(11-23(3)4)21-22-16(25)13-6-8-24(9-7-13)14-10-12(2)19-17(18)20-14/h10,13H,5-9,11H2,1-4H3,(H2,18,19,20)
• InChIKey: LCRJTXCWCRGNDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.022736
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2972376
• LogD (pH = 7.4): -0.12468016
• Log P: 0.64235955
• 摩尔折射率: 103.6252 cm^3
• 极化性: 37.16877 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: 1.02
• LOG S: -1.57
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5