2,4,5-trimethyl-6-[3-(piperidin-1-yl)azetidin-1-yl]pyrimidine

• ChemBase编号: 347681
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: c1(N2CC(C2)N2CCCCC2)c(c(nc(n1)C)C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CC(C1)N1CCCCC1)C
• InChI: InChI=1S/C15H24N4/c1-11-12(2)16-13(3)17-15(11)19-9-14(10-19)18-7-5-4-6-8-18/h14H,4-10H2,1-3H3
• InChIKey: ZJCMMQGHHDTRDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trimethyl-6-[3-(piperidin-1-yl)azetidin-1-yl]pyrimidine
• IUPAC传统名: 2,4,5-trimethyl-6-[3-(piperidin-1-yl)azetidin-1-yl]pyrimidine
• 别名: 2,4,5-trimethyl-6-(3-piperidin-1-ylazetidin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46835107
• LogD (pH = 7.4): 2.127884
• Log P: 2.7674017
• 摩尔折射率: 79.5838 cm^3
• 极化性: 29.768627 Å^3
• 极化表面积: 32.26 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: 2.19
• LOG S: -2.34
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2