2-methyl-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase编号: 553435
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c1(N2CC3N(CC2)CCN(C3)C)c2c(ncn1)[nH]cc2
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C14H20N6/c1-18-4-5-19-6-7-20(9-11(19)8-18)14-12-2-3-15-13(12)16-10-17-14/h2-3,10-11H,4-9H2,1H3,(H,15,16,17)
• InChIKey: SJOAVXVJDPRKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC传统名: 2-methyl-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-hexahydro-1H-pyrazino[1,2-a]piperazine
• 别名: 2-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 13.561778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2844408
• LogD (pH = 7.4): 0.19258928
• Log P: 0.9724671
• 摩尔折射率: 80.2739 cm^3
• 极化性: 30.547989 Å^3
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.65
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 1