ethyl 4-[6-methyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 361894
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1=C(C)NC(=O)NC1c1cccnc1
• InChI: InChI=1S/C18H23N5O4/c1-3-27-18(26)23-9-7-22(8-10-23)16(24)14-12(2)20-17(25)21-15(14)13-5-4-6-19-11-13/h4-6,11,15H,3,7-10H2,1-2H3,(H2,20,21,25)
• InChIKey: HPHKVJCWIGSYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-methyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-methyl-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(6-methyl-2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.558915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0867792
• LogD (pH = 7.4): -1.0237672
• Log P: -1.0228829
• 摩尔折射率: 98.0684 cm^3
• 极化性: 37.207756 Å^3
• 极化表面积: 103.87 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: 2
• Log P: 1.86
• LOG S: -2.21
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4