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

• ChemBase编号: 821906
• 分子式: C16H22N10
• 平均质量: 354.41288
• 单一同位素质量: 354.20289075
• SMILES: c1(n(c(nn1)C1CCN(c2nc(nc(c2)C)N)CC1)C)Cn1ncnc1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C16H22N10/c1-11-7-13(21-16(17)20-11)25-5-3-12(4-6-25)15-23-22-14(24(15)2)8-26-10-18-9-19-26/h7,9-10,12H,3-6,8H2,1-2H3,(H2,17,20,21)
• InChIKey: APWWMIGGDPNAEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-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): -2.0336273
• LogD (pH = 7.4): -0.89816546
• Log P: -0.19003165
• 摩尔折射率: 113.024 cm^3
• 极化性: 35.61861 Å^3
• 极化表面积: 116.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.72
• 极化表面积: 116.46 Å^2
• 可自由旋转的化学键: 4