4,6-dimethyl-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 357286
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2nc(cc(n2)C)C)CCC1
• Canonical SMILES: Cc1cc(C)nc(n1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-13-11-14(2)21-17(20-13)12-24-10-6-9-16(24)19-22-18(23-25-19)15-7-4-3-5-8-15/h3-5,7-8,11,16H,6,9-10,12H2,1-2H3
• InChIKey: IIYBYJJHKSOXSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 4,6-dimethyl-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2522533
• LogD (pH = 7.4): 3.4657464
• Log P: 3.469277
• 摩尔折射率: 107.2118 cm^3
• 极化性: 37.047886 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.61
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4