4-ethyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 498955
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: C(=O)(C1CN(C2CCN(c3cc(ncn3)CC)CC2)CCC1)N1CCCC1
• Canonical SMILES: CCc1ncnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H33N5O/c1-2-18-14-20(23-16-22-18)24-12-7-19(8-13-24)26-11-5-6-17(15-26)21(27)25-9-3-4-10-25/h14,16-17,19H,2-13,15H2,1H3
• InChIKey: UCIAZBHMOPYKFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-(6-ethylpyrimidin-4-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): -1.9125484
• LogD (pH = 7.4): -0.2256879
• Log P: 1.8861741
• 摩尔折射率: 109.5184 cm^3
• 极化性: 41.450947 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: 2.09
• LOG S: -3.69
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4