ethyl 4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 794654
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nc(c2cnccc2)ccn1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C16H19N5O2/c1-2-23-16(22)21-10-8-20(9-11-21)15-18-7-5-14(19-15)13-4-3-6-17-12-13/h3-7,12H,2,8-11H2,1H3
• InChIKey: LNLPZTHAHCPQEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(3-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): 1.677207
• LogD (pH = 7.4): 1.7017595
• Log P: 1.7020816
• 摩尔折射率: 86.3977 cm^3
• 极化性: 33.794903 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: 1.61
• LOG S: -3.15
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4