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

• ChemBase编号: 423070
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(N2CC(N3CCCCC3)CC2)c(c(nc(n1)C)C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCC(C1)N1CCCCC1)C
• InChI: InChI=1S/C16H26N4/c1-12-13(2)17-14(3)18-16(12)20-10-7-15(11-20)19-8-5-4-6-9-19/h15H,4-11H2,1-3H3
• InChIKey: PFJOFTMWAZGXCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2561433
• LogD (pH = 7.4): 1.3174149
• Log P: 2.8404572
• 摩尔折射率: 84.4492 cm^3
• 极化性: 31.611824 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: 2.31
• LOG S: -2.86
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2