2-(5-chloro-2-methoxypyridin-4-yl)-3-(pyrrolidin-1-yl)pyrazine

• ChemBase编号: 832381
• 分子式: C14H15ClN4O
• 平均质量: 290.7481
• 单一同位素质量: 290.0934388
• SMILES: c1(c(c2c(cnc(c2)OC)Cl)nccn1)N1CCCC1
• Canonical SMILES: COc1ncc(c(c1)c1nccnc1N1CCCC1)Cl
• InChI: InChI=1S/C14H15ClN4O/c1-20-12-8-10(11(15)9-18-12)13-14(17-5-4-16-13)19-6-2-3-7-19/h4-5,8-9H,2-3,6-7H2,1H3
• InChIKey: BPRIJYQSSOHAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-methoxypyridin-4-yl)-3-(pyrrolidin-1-yl)pyrazine
• IUPAC传统名: 2-(5-chloro-2-methoxypyridin-4-yl)-3-(pyrrolidin-1-yl)pyrazine
• 别名: 2-(5-chloro-2-methoxypyridin-4-yl)-3-pyrrolidin-1-ylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.502373
• LogD (pH = 7.4): 2.5024333
• Log P: 2.502434
• 摩尔折射率: 78.2161 cm^3
• 极化性: 30.779621 Å^3
• 极化表面积: 51.14 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: 0
• Log P: 2.91
• LOG S: -3.81
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3