2-ethyl-4-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 677794
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: N1(CC(N2CCCCC2)CC1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C16H26N4/c1-2-16-17-8-6-14(18-16)12-19-11-7-15(13-19)20-9-4-3-5-10-20/h6,8,15H,2-5,7,9-13H2,1H3
• InChIKey: QOHMIDFCTQOOSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4051615
• LogD (pH = 7.4): 0.0740388
• Log P: 2.0512044
• 摩尔折射率: 82.7218 cm^3
• 极化性: 32.162605 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -0.68
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4