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

• ChemBase编号: 609827
• 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(cc(n2)C)NC)CC1)C)Cn1ncnc1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)c1nnc(n1C)Cn1ncnc1
• InChI: InChI=1S/C17H24N10/c1-12-8-14(18-2)22-17(21-12)26-6-4-13(5-7-26)16-24-23-15(25(16)3)9-27-11-19-10-20-27/h8,10-11,13H,4-7,9H2,1-3H3,(H,18,21,22)
• InChIKey: FERICDDOPKQNHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.6717654
• LogD (pH = 7.4): -0.4184615
• Log P: 0.11167244
• 摩尔折射率: 118.5174 cm^3
• 极化性: 37.449703 Å^3
• 极化表面积: 102.47 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: 1.39
• LOG S: -3.07
• 极化表面积: 102.47 Å^2
• 可自由旋转的化学键: 5