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

• ChemBase编号: 755524
• 分子式: C19H15N7O3
• 平均质量: 389.3675
• 单一同位素质量: 389.12363738
• SMILES: n1c(noc1C(NC(=O)c1c(nc(nc1)c1cnccc1)O)C)c1ncccc1
• Canonical SMILES: CC(c1onc(n1)c1ccccn1)NC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C19H15N7O3/c1-11(19-25-16(26-29-19)14-6-2-3-8-21-14)23-17(27)13-10-22-15(24-18(13)28)12-5-4-7-20-9-12/h2-11H,1H3,(H,23,27)(H,22,24,28)
• InChIKey: WDEHSZCHIOWPAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.732869
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.9172897
• LogD (pH = 7.4): 2.9249723
• Log P: 2.9252706
• 摩尔折射率: 124.1778 cm^3
• 极化性: 39.18412 Å^3
• 极化表面积: 139.81 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: 9
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.13
• 极化表面积: 139.81 Å^2
• 可自由旋转的化学键: 5