4-{4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperazin-1-yl}-5,6-dimethylpyrimidine

• ChemBase编号: 329378
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: c1(c(c(ncn1)C)C)N1CCN(CC(CN2CCCC2)(C)C)CC1
• Canonical SMILES: CC(CN1CCCC1)(CN1CCN(CC1)c1ncnc(c1C)C)C
• InChI: InChI=1S/C19H33N5/c1-16-17(2)20-15-21-18(16)24-11-9-23(10-12-24)14-19(3,4)13-22-7-5-6-8-22/h15H,5-14H2,1-4H3
• InChIKey: DQBXLIHXHQQJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperazin-1-yl}-5,6-dimethylpyrimidine
• IUPAC传统名: 4-{4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperazin-1-yl}-5,6-dimethylpyrimidine
• 别名: 4-[4-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0039003
• LogD (pH = 7.4): 0.09382902
• Log P: 2.7002249
• 摩尔折射率: 102.332 cm^3
• 极化性: 38.746384 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.95
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5