2-(4-methoxy-2-methylphenyl)-3-(pyrrolidin-1-yl)pyrazine

• ChemBase编号: 377235
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(c(c2c(cc(cc2)OC)C)nccn1)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1)C)c1nccnc1N1CCCC1
• InChI: InChI=1S/C16H19N3O/c1-12-11-13(20-2)5-6-14(12)15-16(18-8-7-17-15)19-9-3-4-10-19/h5-8,11H,3-4,9-10H2,1-2H3
• InChIKey: MGFRFSMCXAXUEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2-methylphenyl)-3-(pyrrolidin-1-yl)pyrazine
• IUPAC传统名: 2-(4-methoxy-2-methylphenyl)-3-(pyrrolidin-1-yl)pyrazine
• 别名: 2-(4-methoxy-2-methylphenyl)-3-pyrrolidin-1-ylpyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0349395
• LogD (pH = 7.4): 3.0350246
• Log P: 3.0350256
• 摩尔折射率: 80.2959 cm^3
• 极化性: 31.565163 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.98
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3