ethyl 2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 614073
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c(C(=O)OCC)cccn1)N1CCN(Cc2cncnc2)CC1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCN(CC1)Cc1cncnc1
• InChI: InChI=1S/C17H21N5O2/c1-2-24-17(23)15-4-3-5-20-16(15)22-8-6-21(7-9-22)12-14-10-18-13-19-11-14/h3-5,10-11,13H,2,6-9,12H2,1H3
• InChIKey: XXHYSHNLGSIVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyridine-3-carboxylate
• 别名: ethyl 2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]nicotinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4903693
• LogD (pH = 7.4): 1.4228271
• Log P: 1.466442
• 摩尔折射率: 92.7441 cm^3
• 极化性: 34.65172 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.06
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6