2-methoxy-3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine

• ChemBase编号: 404652
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(c2cc(C(N3CCCC3)C)ccc2)c(nccn1)OC
• Canonical SMILES: COc1nccnc1c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C17H21N3O/c1-13(20-10-3-4-11-20)14-6-5-7-15(12-14)16-17(21-2)19-9-8-18-16/h5-9,12-13H,3-4,10-11H2,1-2H3
• InChIKey: WVVWFIKYTSUJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine
• IUPAC传统名: 2-methoxy-3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine
• 别名: 2-methoxy-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5895483
• LogD (pH = 7.4): 0.76165986
• Log P: 2.771532
• 摩尔折射率: 83.7876 cm^3
• 极化性: 33.900204 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.78
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4