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

• ChemBase编号: 469633
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(N2CC(Cc3cnccc3)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC(C1)Cc1cccnc1)C
• InChI: InChI=1S/C18H24N4/c1-3-17-12-20-14(2)21-18(17)22-9-5-7-16(13-22)10-15-6-4-8-19-11-15/h4,6,8,11-12,16H,3,5,7,9-10,13H2,1-2H3
• InChIKey: HDIRQJRVZGGJKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8869612
• LogD (pH = 7.4): 3.798099
• Log P: 3.823381
• 摩尔折射率: 90.8837 cm^3
• 极化性: 33.988937 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.27
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4