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

• ChemBase编号: 379044
• 分子式: C17H24N10
• 平均质量: 368.43946
• 单一同位素质量: 368.21854082
• SMILES: c1(n(c(nn1)C1CCN(c2nc(nc(c2)C)N)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cc(C)nc(n1)N)Cn1cncn1
• InChI: InChI=1S/C17H24N10/c1-3-27-15(9-26-11-19-10-20-26)23-24-16(27)13-4-6-25(7-5-13)14-8-12(2)21-17(18)22-14/h8,10-11,13H,3-7,9H2,1-2H3,(H2,18,21,22)
• InChIKey: PGZPAGHYNYLTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-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: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.6767853
• LogD (pH = 7.4): -0.5413571
• Log P: 0.16677631
• 摩尔折射率: 117.7726 cm^3
• 极化性: 37.449776 Å^3
• 极化表面积: 116.46 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: 0.1
• LOG S: -3.28
• 极化表面积: 116.46 Å^2
• 可自由旋转的化学键: 5