3-(5-chloro-2-methoxypyridin-4-yl)-N-methylpyrazin-2-amine

• ChemBase编号: 469984
• 分子式: C11H11ClN4O
• 平均质量: 250.68424
• 单一同位素质量: 250.06213867
• SMILES: c1(c2c(nccn2)NC)c(cnc(c1)OC)Cl
• Canonical SMILES: CNc1nccnc1c1cc(OC)ncc1Cl
• InChI: InChI=1S/C11H11ClN4O/c1-13-11-10(14-3-4-15-11)7-5-9(17-2)16-6-8(7)12/h3-6H,1-2H3,(H,13,15)
• InChIKey: GBEQGOHQZJJNNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2-methoxypyridin-4-yl)-N-methylpyrazin-2-amine
• IUPAC传统名: 3-(5-chloro-2-methoxypyridin-4-yl)-N-methylpyrazin-2-amine
• 别名: 3-(5-chloro-2-methoxypyridin-4-yl)-N-methylpyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 19.380196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4612725
• LogD (pH = 7.4): 1.4613696
• Log P: 1.4613708
• 摩尔折射率: 66.4403 cm^3
• 极化性: 25.987726 Å^3
• 极化表面积: 59.93 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.37
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 3