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

• ChemBase编号: 692910
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ncc2CC)C)CC1)C)Cn1ncnc1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)c1nnc(n1C)Cn1cncn1)C
• InChI: InChI=1S/C18H25N9/c1-4-14-9-20-13(2)22-17(14)26-7-5-15(6-8-26)18-24-23-16(25(18)3)10-27-12-19-11-21-27/h9,11-12,15H,4-8,10H2,1-3H3
• InChIKey: DIRQNDIPZVCVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 5-ethyl-2-methyl-4-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.55198306
• LogD (pH = 7.4): 1.1867307
• Log P: 1.2066469
• 摩尔折射率: 118.0527 cm^3
• 极化性: 38.054237 Å^3
• 极化表面积: 90.44 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: 0
• Log P: 0.27
• LOG S: -3.42
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5