2-(2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 777854
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: C12C(=O)N(CCN1CCN(c1nc(c3cc(C(=O)O)ccn3)ccn1)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H20N6O3/c1-22-6-7-23-8-9-24(11-15(23)16(22)25)18-20-5-3-13(21-18)14-10-12(17(26)27)2-4-19-14/h2-5,10,15H,6-9,11H2,1H3,(H,26,27)
• InChIKey: SKGNMOOWELZSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazin-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-[2-(8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5854013
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.4196205
• LogD (pH = 7.4): -2.6322632
• Log P: -1.2346412
• 摩尔折射率: 98.115 cm^3
• 极化性: 38.09937 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.98
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 3