2-methyl-5-(2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 460987
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C15H23N5O2/c1-11-16-8-12(15(22)17-11)7-14(21)20-6-5-19-4-3-18(2)9-13(19)10-20/h8,13H,3-7,9-10H2,1-2H3,(H,16,17,22)
• InChIKey: RRBLVGSNNHNEQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-(2-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoethyl)-3H-pyrimidin-4-one
• 别名: 2-methyl-5-[2-(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.254487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9568152
• LogD (pH = 7.4): -2.2134807
• Log P: -1.7979423
• 摩尔折射率: 83.3592 cm^3
• 极化性: 32.149406 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.82
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2