2-ethyl-4-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]morpholine

• ChemBase编号: 552184
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c1(ncnn1C)c1nc(N2CC(OCC2)CC)ncc1
• Canonical SMILES: CCC1OCCN(C1)c1nccc(n1)c1ncnn1C
• InChI: InChI=1S/C13H18N6O/c1-3-10-8-19(6-7-20-10)13-14-5-4-11(17-13)12-15-9-16-18(12)2/h4-5,9-10H,3,6-8H2,1-2H3
• InChIKey: FKKKHUHSBIFEPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 2-ethyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]morpholine
• 别名: 2-ethyl-4-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7087618
• LogD (pH = 7.4): 1.7091187
• Log P: 1.7091233
• 摩尔折射率: 97.9213 cm^3
• 极化性: 28.676668 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3