2-cyclopropyl-4-hydroxy-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 491802
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: n1c(onc1c1cnccc1)C(NC(=O)c1c(nc(nc1)C1CC1)O)C
• Canonical SMILES: CC(c1onc(n1)c1cccnc1)NC(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C17H16N6O3/c1-9(17-22-14(23-26-17)11-3-2-6-18-7-11)20-15(24)12-8-19-13(10-4-5-10)21-16(12)25/h2-3,6-10H,4-5H2,1H3,(H,20,24)(H,19,21,25)
• InChIKey: UUIJQWITFQHDOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.87787
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.638004
• LogD (pH = 7.4): 2.6435683
• Log P: 2.6437821
• 摩尔折射率: 103.3192 cm^3
• 极化性: 34.553562 Å^3
• 极化表面积: 126.92 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: 8
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.85
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 5