ethyl 4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 559749
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C17H19N5O3/c1-2-25-17(24)22-9-7-21(8-10-22)16(23)14-11-19-15(20-12-14)13-3-5-18-6-4-13/h3-6,11-12H,2,7-10H2,1H3
• InChIKey: FBSQMYZSUNWWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5087052
• LogD (pH = 7.4): 0.51062465
• Log P: 0.5106492
• 摩尔折射率: 101.5418 cm^3
• 极化性: 34.85613 Å^3
• 极化表面积: 88.52 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: 6
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.32
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4