5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-2-phenylpyrimidine

• ChemBase编号: 471226
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: N12C(CN(Cc3cnc(nc3)c3ccccc3)CC1)CN(CC2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C19H25N5/c1-22-7-9-24-10-8-23(15-18(24)14-22)13-16-11-20-19(21-12-16)17-5-3-2-4-6-17/h2-6,11-12,18H,7-10,13-15H2,1H3
• InChIKey: XPDPXZRROHCLSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-2-phenylpyrimidine
• IUPAC传统名: 5-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-2-phenylpyrimidine
• 别名: 2-methyl-8-[(2-phenylpyrimidin-5-yl)methyl]octahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9648895
• LogD (pH = 7.4): 0.43651882
• Log P: 2.0454373
• 摩尔折射率: 108.4465 cm^3
• 极化性: 38.550663 Å^3
• 极化表面积: 35.5 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: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.04
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3