3-{4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 726432
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1c(nc(cc1N1CCN(c2c(C#N)nccn2)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C19H24N8O/c1-2-15-13-17(24-19(23-15)27-9-11-28-12-10-27)25-5-7-26(8-6-25)18-16(14-20)21-3-4-22-18/h3-4,13H,2,5-12H2,1H3
• InChIKey: OWBZANZJTONZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperazin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-[4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 0.66288143
• LogD (pH = 7.4): 1.9902164
• Log P: 2.2917712
• 摩尔折射率: 108.0298 cm^3
• 极化性: 39.20614 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.54
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4