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

• ChemBase编号: 784587
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: n1c(onc1CNC(=O)c1c(nc(nc1)c1cnccc1)O)C1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H18N6O3/c25-16(21-10-14-22-18(27-24-14)11-4-1-2-5-11)13-9-20-15(23-17(13)26)12-6-3-7-19-8-12/h3,6-9,11H,1-2,4-5,10H2,(H,21,25)(H,20,23,26)
• InChIKey: DBVJFJGOWVGDIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.732709
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.9517832
• LogD (pH = 7.4): 2.9594665
• Log P: 2.9597647
• 摩尔折射率: 108.0273 cm^3
• 极化性: 36.378826 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: 1.41
• LOG S: -3.08
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 5