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

• ChemBase编号: 778667
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: c1(n(c(nn1)C1CN(c2nc(nc(c2)CC)C)CCC1)C)Cn1nccc1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H26N8/c1-4-16-11-17(22-14(2)21-16)26-9-5-7-15(12-26)19-24-23-18(25(19)3)13-27-10-6-8-20-27/h6,8,10-11,15H,4-5,7,9,12-13H2,1-3H3
• InChIKey: YORIVDJAJXFFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-6-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-2-methyl-6-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 4-ethyl-2-methyl-6-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.71600723
• LogD (pH = 7.4): 1.932511
• Log P: 2.038122
• 摩尔折射率: 118.3008 cm^3
• 极化性: 38.912525 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.0
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5