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

• ChemBase编号: 817287
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: n1c(onc1CCNC(=O)c1c(nc(nc1)c1cnccc1)O)C1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H20N6O3/c26-17(14-11-22-16(24-18(14)27)13-6-3-8-20-10-13)21-9-7-15-23-19(28-25-15)12-4-1-2-5-12/h3,6,8,10-12H,1-2,4-5,7,9H2,(H,21,26)(H,22,24,27)
• InChIKey: OOWWTIAIEOLHGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.75178
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.1425624
• LogD (pH = 7.4): 3.150255
• Log P: 3.1505451
• 摩尔折射率: 112.7267 cm^3
• 极化性: 38.21105 Å^3
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.32
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 6