2-(2-{[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 725237
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: n1c(onc1CNc1nc(c2cc(C(=O)O)ccn2)ccn1)C1CCCC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H18N6O3/c25-17(26)12-5-7-19-14(9-12)13-6-8-20-18(22-13)21-10-15-23-16(27-24-15)11-3-1-2-4-11/h5-9,11H,1-4,10H2,(H,25,26)(H,20,21,22)
• InChIKey: XHLAPBNYVLMREJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6627793
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.824231
• LogD (pH = 7.4): -0.6533722
• Log P: 2.407253
• 摩尔折射率: 98.1349 cm^3
• 极化性: 37.050304 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: 1.82
• LOG S: -3.43
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 6