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

• ChemBase编号: 845929
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1c(cc(nc1N)N1CCN(c2c(C#N)cccn2)CC1)N1CCOCC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C18H22N8O/c19-13-14-2-1-3-21-17(14)26-6-4-24(5-7-26)15-12-16(23-18(20)22-15)25-8-10-27-11-9-25/h1-3,12H,4-11H2,(H2,20,22,23)
• InChIKey: VOVNKDHUIUUJCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.01993
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 0.8155503
• LogD (pH = 7.4): 1.9604245
• Log P: 2.057219
• 摩尔折射率: 106.3542 cm^3
• 极化性: 37.623238 Å^3
• 极化表面积: 107.43 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: 1
• Log P: 1.17
• LOG S: -3.13
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 3