2,5-dimethyl-3-[3-(pyridin-4-yl)azetidin-1-yl]pyrazine

• ChemBase编号: 415773
• 分子式: C14H16N4
• 平均质量: 240.30364
• 单一同位素质量: 240.13749653
• SMILES: N1(c2nc(cnc2C)C)CC(C1)c1ccncc1
• Canonical SMILES: Cc1cnc(c(n1)N1CC(C1)c1ccncc1)C
• InChI: InChI=1S/C14H16N4/c1-10-7-16-11(2)14(17-10)18-8-13(9-18)12-3-5-15-6-4-12/h3-7,13H,8-9H2,1-2H3
• InChIKey: PXYQUQNYUGGRNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-[3-(pyridin-4-yl)azetidin-1-yl]pyrazine
• IUPAC传统名: 2,5-dimethyl-3-[3-(pyridin-4-yl)azetidin-1-yl]pyrazine
• 别名: 2,5-dimethyl-3-[3-(4-pyridinyl)-1-azetidinyl]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.60039485
• LogD (pH = 7.4): 0.78392255
• Log P: 0.7870326
• 摩尔折射率: 70.9202 cm^3
• 极化性: 26.614653 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -0.79
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2