2-methyl-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 465135
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C19H21N5O3/c1-22-13-17(25)24-10-9-23(12-16(24)18(22)26)11-14-3-5-15(6-4-14)27-19-20-7-2-8-21-19/h2-8,16H,9-13H2,1H3
• InChIKey: YLLSSWUJBBOYLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 2-methyl-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 2-methyl-8-[4-(pyrimidin-2-yloxy)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.661762
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.97061527
• LogD (pH = 7.4): 0.19290295
• Log P: 0.27589747
• 摩尔折射率: 98.6595 cm^3
• 极化性: 37.958435 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.11
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4