2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 865305
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc(nc(c1)C1CN(c2c(C#N)cccn2)CCC1)C)N1CCOCC1
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C20H24N6O/c1-15-23-18(12-19(24-15)25-8-10-27-11-9-25)17-5-3-7-26(14-17)20-16(13-21)4-2-6-22-20/h2,4,6,12,17H,3,5,7-11,14H2,1H3
• InChIKey: GBWAFLMKPLHMHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{3-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1812267
• LogD (pH = 7.4): 3.0648825
• Log P: 3.1042488
• 摩尔折射率: 105.7038 cm^3
• 极化性: 38.846104 Å^3
• 极化表面积: 78.17 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: 1.2
• LOG S: -3.15
• 极化表面积: 78.17 Å^2
• 可自由旋转的化学键: 3