4-(4-ethyl-6-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidin-2-yl)morpholine

• ChemBase编号: 505065
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1c(nc(cc1N1CC2N(CC1)CCN(C2)C)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C18H30N6O/c1-3-15-12-17(20-18(19-15)23-8-10-25-11-9-23)24-7-6-22-5-4-21(2)13-16(22)14-24/h12,16H,3-11,13-14H2,1-2H3
• InChIKey: MEQTWSVOCBHFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-6-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(4-ethyl-6-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidin-2-yl)morpholine
• 别名: 2-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.0360334
• LogD (pH = 7.4): 0.9840004
• Log P: 1.9064785
• 摩尔折射率: 101.9023 cm^3
• 极化性: 38.078724 Å^3
• 极化表面积: 47.97 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: 2.47
• LOG S: -2.83
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 3