2-methyl-8-{2-methylthieno[2,3-d]pyrimidin-4-yl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 505292
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C15H19N5OS/c1-10-16-13(11-3-8-22-14(11)17-10)20-7-6-19-5-4-18(2)15(21)12(19)9-20/h3,8,12H,4-7,9H2,1-2H3
• InChIKey: GQWADPVWENJCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{2-methylthieno[2,3-d]pyrimidin-4-yl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-{2-methylthieno[2,3-d]pyrimidin-4-yl}-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-(2-methylthieno[2,3-d]pyrimidin-4-yl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.768995
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2051264
• LogD (pH = 7.4): 1.6207169
• Log P: 1.6286714
• 摩尔折射率: 86.9081 cm^3
• 极化性: 32.985386 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 1.1
• LOG S: -2.45
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1