4,5-dimethyl-6-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 431704
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: c1(c(c(ncn1)C)C)N1CCN(CC1)CCN1CCCC1
• Canonical SMILES: Cc1c(ncnc1C)N1CCN(CC1)CCN1CCCC1
• InChI: InChI=1S/C16H27N5/c1-14-15(2)17-13-18-16(14)21-11-9-20(10-12-21)8-7-19-5-3-4-6-19/h13H,3-12H2,1-2H3
• InChIKey: HECKCHKSQMRUCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}pyrimidine
• 别名: 4,5-dimethyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2023845
• LogD (pH = 7.4): -0.4774802
• Log P: 1.66859
• 摩尔折射率: 88.7073 cm^3
• 极化性: 33.21534 Å^3
• 极化表面积: 35.5 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: 1.83
• LOG S: -1.47
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4