2-cyclopropyl-5-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyrimidin-4-ol

• ChemBase编号: 351546
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: n1c(onc1c1ccncc1)C1N(C(=O)c2c(nc(nc2)C2CC2)O)CCC1
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H18N6O3/c26-17-13(10-21-15(22-17)11-3-4-11)19(27)25-9-1-2-14(25)18-23-16(24-28-18)12-5-7-20-8-6-12/h5-8,10-11,14H,1-4,9H2,(H,21,22,26)
• InChIKey: OXQGYDUZTNRTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-5-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyrimidin-4-ol
• 别名: 2-cyclopropyl-5-{[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.881292
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.904107
• LogD (pH = 7.4): 2.9045122
• Log P: 2.9046586
• 摩尔折射率: 111.0083 cm^3
• 极化性: 37.49806 Å^3
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.12
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 4