2-ethyl-4-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 577083
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: N1(Cc2nc(ncc2)CC)C(CCc2ncccc2)CCCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H26N4/c1-2-19-21-13-11-17(22-19)15-23-14-6-4-8-18(23)10-9-16-7-3-5-12-20-16/h3,5,7,11-13,18H,2,4,6,8-10,14-15H2,1H3
• InChIKey: NWELSKDJVXBZRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-ethyl-4-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-ethyl-4-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9032854
• LogD (pH = 7.4): 2.6822643
• Log P: 3.2670715
• 摩尔折射率: 93.1942 cm^3
• 极化性: 36.308147 Å^3

Provided by Chembridge

• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -0.9