5-ethyl-2-methyl-4-[3-(pyridin-4-yl)azetidin-1-yl]pyrimidine

• ChemBase编号: 619659
• 分子式: C15H18N4
• 平均质量: 254.33022
• 单一同位素质量: 254.1531466
• SMILES: N1(c2nc(ncc2CC)C)CC(C1)c1ccncc1
• Canonical SMILES: CCc1cnc(nc1N1CC(C1)c1ccncc1)C
• InChI: InChI=1S/C15H18N4/c1-3-12-8-17-11(2)18-15(12)19-9-14(10-19)13-4-6-16-7-5-13/h4-8,14H,3,9-10H2,1-2H3
• InChIKey: HVTRNBUYRZCGCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-[3-(pyridin-4-yl)azetidin-1-yl]pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-[3-(pyridin-4-yl)azetidin-1-yl]pyrimidine
• 别名: 5-ethyl-2-methyl-4-[3-(4-pyridinyl)-1-azetidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7656225
• LogD (pH = 7.4): 2.5853293
• Log P: 2.607981
• 摩尔折射率: 76.9819 cm^3
• 极化性: 28.455132 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 1.43
• LOG S: -0.98
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3