ethyl 4-[4-(pyridin-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 360640
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nc(c2ncccc2)ccn1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nccc(n1)c1ccccn1
• InChI: InChI=1S/C16H19N5O2/c1-2-23-16(22)21-11-9-20(10-12-21)15-18-8-6-14(19-15)13-5-3-4-7-17-13/h3-8H,2,9-12H2,1H3
• InChIKey: RHJWKNIICQANEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(pyridin-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(pyridin-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(2-pyridinyl)-2-pyrimidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0861304
• LogD (pH = 7.4): 2.0879092
• Log P: 2.0879319
• 摩尔折射率: 86.0257 cm^3
• 极化性: 33.799816 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.15
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4