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

• ChemBase编号: 656479
• 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(ncc2)N)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccnc(n1)N)Cn1cncn1
• InChI: InChI=1S/C16H22N10/c1-2-26-14(9-25-11-18-10-20-25)22-23-15(26)12-4-7-24(8-5-12)13-3-6-19-16(17)21-13/h3,6,10-12H,2,4-5,7-9H2,1H3,(H2,17,19,21)
• InChIKey: CVEJUOITZBAUJF-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}pyrimidin-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}pyrimidin-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}pyrimidin-2-amine

理论计算性质

JChem

• LogD (pH = 7.4): -0.21348949
• Log P: 0.035406142
• 摩尔折射率: 113.1811 cm^3
• 极化性: 35.693203 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
• Acid pKa: 16.831333
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.2824454

Provided by Chembridge

• Log P: -0.36
• LOG S: -2.79
• 极化表面积: 116.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1