5-ethyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 786832
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H33N5O/c1-2-17-14-22-21(23-15-17)25-12-7-19(8-13-25)26-11-5-6-18(16-26)20(27)24-9-3-4-10-24/h14-15,18-19H,2-13,16H2,1H3
• InChIKey: UGNJBMMYYRFTGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-(5-ethylpyrimidin-2-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2694416
• LogD (pH = 7.4): 0.07242839
• Log P: 2.0965867
• 摩尔折射率: 109.5747 cm^3
• 极化性: 41.456074 Å^3
• 极化表面积: 52.57 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: 3.14
• LOG S: -4.59
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4