ethyl 4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 684497
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C18H21N5O3/c1-3-26-18(25)23-9-7-22(8-10-23)17(24)15-12-20-16(21-13(15)2)14-5-4-6-19-11-14/h4-6,11-12H,3,7-10H2,1-2H3
• InChIKey: YEHZPJARQUXSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(4-methyl-2-pyridin-3-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): 0.7030667
• LogD (pH = 7.4): 0.71127117
• Log P: 0.711377
• 摩尔折射率: 106.1333 cm^3
• 极化性: 36.616474 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: -0.15
• LOG S: -2.97
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4