2-(2-{8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 447697
• 分子式: C18H18N6O4
• 平均质量: 382.37332
• 单一同位素质量: 382.13895309
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(c1nc(c3cc(C(=O)O)ccn3)ccn1)C2
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H18N6O4/c1-22-10-15(25)24-7-6-23(9-14(24)16(22)26)18-20-5-3-12(21-18)13-8-11(17(27)28)2-4-19-13/h2-5,8,14H,6-7,9-10H2,1H3,(H,27,28)
• InChIKey: HSKIRTOTFOPPPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-[2-(8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6433163
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.1066632
• LogD (pH = 7.4): -3.5461493
• Log P: -0.47515538
• 摩尔折射率: 97.7961 cm^3
• 极化性: 37.83329 Å^3
• 极化表面积: 119.83 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: -0.29
• LOG S: -3.05
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 3