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

• ChemBase编号: 563371
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: n1(c(nnc1C1CCN(Cc2nc(ncc2)CC)CC1)CN1CCCCC1)C
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C21H33N7/c1-3-19-22-10-7-18(23-19)15-28-13-8-17(9-14-28)21-25-24-20(26(21)2)16-27-11-5-4-6-12-27/h7,10,17H,3-6,8-9,11-16H2,1-2H3
• InChIKey: GBKUJGXXDBASKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4222367
• LogD (pH = 7.4): 1.3112973
• Log P: 1.6124924
• 摩尔折射率: 114.3104 cm^3
• 极化性: 43.04615 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.0
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6