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

• ChemBase编号: 698627
• 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(c2cc(ncn2)N)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc(c1)N)Cn1cncn1
• InChI: InChI=1S/C16H22N10/c1-2-26-15(8-25-11-18-9-21-25)22-23-16(26)12-3-5-24(6-4-12)14-7-13(17)19-10-20-14/h7,9-12H,2-6,8H2,1H3,(H2,17,19,20)
• InChIKey: YIPUZXGJZFOKJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-ethyl-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: 6-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 6-{4-[4-ethyl-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): -1.5894674
• LogD (pH = 7.4): -0.26661038
• Log P: -0.048922352
• 摩尔折射率: 113.5486 cm^3
• 极化性: 35.689285 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: -0.39
• LOG S: -2.76
• 极化表面积: 116.46 Å^2
• 可自由旋转的化学键: 5