5-{[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-2-(2-methylphenyl)pyrimidine

• ChemBase编号: 547315
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c(onc1C1CC1)[C@H]1N(Cc2cnc(nc2)c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CN1CCC[C@H]1c1onc(n1)C1CC1
• InChI: InChI=1S/C21H23N5O/c1-14-5-2-3-6-17(14)20-22-11-15(12-23-20)13-26-10-4-7-18(26)21-24-19(25-27-21)16-8-9-16/h2-3,5-6,11-12,16,18H,4,7-10,13H2,1H3/t18-/m0/s1
• InChIKey: JGXLHFNCFSUBSU-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-2-(2-methylphenyl)pyrimidine
• IUPAC传统名: 5-{[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-2-(2-methylphenyl)pyrimidine
• 别名: 5-{[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-2-(2-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.330023
• LogD (pH = 7.4): 4.278369
• Log P: 4.3244424
• 摩尔折射率: 115.5829 cm^3
• 极化性: 39.995827 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.48
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5