5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 787681
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(C2N(C(=O)c3cnc(nc3)c3cnccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H19N5O2/c1-12-17(13(2)26-23-12)16-6-4-8-24(16)19(25)15-10-21-18(22-11-15)14-5-3-7-20-9-14/h3,5,7,9-11,16H,4,6,8H2,1-2H3
• InChIKey: WMBGJXRPHWQCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• 别名: 5-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3868725
• LogD (pH = 7.4): 1.39512
• Log P: 1.3952264
• 摩尔折射率: 107.8553 cm^3
• 极化性: 36.50766 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.27
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3