1-[2-({4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 670978
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(nnn(c1)CC1CN(C(=O)C)CCO1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: CC(=O)N1CCOC(C1)Cn1nnc(c1)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H19N7O2/c1-13(26)24-6-7-27-15(10-24)11-25-12-17(22-23-25)14-8-20-18(21-9-14)16-4-2-3-5-19-16/h2-5,8-9,12,15H,6-7,10-11H2,1H3
• InChIKey: VIUZWEXUKLQSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 1-[2-({4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1,2,3-triazol-1-yl}methyl)morpholin-4-yl]ethanone
• 别名: 4-acetyl-2-{[4-(2-pyridin-2-ylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5168645
• LogD (pH = 7.4): 0.51690644
• Log P: 0.516907
• 摩尔折射率: 118.6641 cm^3
• 极化性: 38.887505 Å^3
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.21
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 4