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

• ChemBase编号: 524132
• 分子式: C17H28N8
• 平均质量: 344.45782
• 单一同位素质量: 344.24369294
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)NC)CC1)CN(C)C)CC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C17H28N8/c1-5-25-15(12-23(3)4)21-22-16(25)13-7-10-24(11-8-13)17-19-9-6-14(18-2)20-17/h6,9,13H,5,7-8,10-12H2,1-4H3,(H,18,19,20)
• InChIKey: SRIDXKBGDNTLAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.513397
• LogD (pH = 7.4): 0.59414726
• Log P: 0.8126935
• 摩尔折射率: 104.5271 cm^3
• 极化性: 37.2453 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.74
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 6