2-ethyl-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 863974
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c(cc(o1)CN(C(=O)c1cnc(nc1)CC)C)c1ccncc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C17H17N5O2/c1-3-16-19-9-13(10-20-16)17(23)22(2)11-14-8-15(21-24-14)12-4-6-18-7-5-12/h4-10H,3,11H2,1-2H3
• InChIKey: GRZIFSPYXSZLOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3226746
• LogD (pH = 7.4): 1.3274536
• Log P: 1.3275149
• 摩尔折射率: 89.3848 cm^3
• 极化性: 34.297485 Å^3
• 极化表面积: 85.01 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: -0.91
• LOG S: -2.09
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5