4-(5-chloro-2-methoxypyridin-4-yl)-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 777654
• 分子式: C14H16ClN5O2
• 平均质量: 321.76214
• 单一同位素质量: 321.09925246
• SMILES: n1c(cc(nc1N)c1c(cnc(c1)OC)Cl)N1CCOCC1
• Canonical SMILES: COc1ncc(c(c1)c1cc(nc(n1)N)N1CCOCC1)Cl
• InChI: InChI=1S/C14H16ClN5O2/c1-21-13-6-9(10(15)8-17-13)11-7-12(19-14(16)18-11)20-2-4-22-5-3-20/h6-8H,2-5H2,1H3,(H2,16,18,19)
• InChIKey: MIRQKOQXMSTOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-methoxypyridin-4-yl)-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(5-chloro-2-methoxypyridin-4-yl)-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-(5-chloro-2-methoxypyridin-4-yl)-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.66493
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.662524
• LogD (pH = 7.4): 2.2244189
• Log P: 2.2398307
• 摩尔折射率: 85.3741 cm^3
• 极化性: 32.636612 Å^3
• 极化表面积: 86.39 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: 1.51
• LOG S: -2.84
• 极化表面积: 86.39 Å^2
• 可自由旋转的化学键: 3