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

• ChemBase编号: 763793
• 分子式: C15H18N4
• 平均质量: 254.33022
• 单一同位素质量: 254.1531466
• SMILES: c1(N2CC(C2)c2ccncc2)nc(c(cn1)C)CC
• Canonical SMILES: CCc1nc(ncc1C)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C15H18N4/c1-3-14-11(2)8-17-15(18-14)19-9-13(10-19)12-4-6-16-7-5-12/h4-8,13H,3,9-10H2,1-2H3
• InChIKey: SUNNAMCVBQHNLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-2-[3-(pyridin-4-yl)azetidin-1-yl]pyrimidine
• IUPAC传统名: 4-ethyl-5-methyl-2-[3-(pyridin-4-yl)azetidin-1-yl]pyrimidine
• 别名: 4-ethyl-5-methyl-2-[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): 2.2715993
• LogD (pH = 7.4): 2.46258
• Log P: 2.4657826
• 摩尔折射率: 76.6074 cm^3
• 极化性: 28.457598 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: 2.56
• LOG S: -1.94
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3