6-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]-N,N-dimethylpyrazin-2-amine

• ChemBase编号: 843345
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(N(C)C)cncc1Oc1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)Oc1cncc(n1)N(C)C
• InChI: InChI=1S/C18H24N4O2/c1-21(2)17-11-19-12-18(20-17)24-15-6-7-16(23-3)14(10-15)13-22-8-4-5-9-22/h6-7,10-12H,4-5,8-9,13H2,1-3H3
• InChIKey: HUGYEJMZCRHEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]-N,N-dimethylpyrazin-2-amine
• IUPAC传统名: 6-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]-N,N-dimethylpyrazin-2-amine
• 别名: 6-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]-N,N-dimethylpyrazin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.041365948
• LogD (pH = 7.4): 1.7309649
• Log P: 2.5246701
• 摩尔折射率: 95.5875 cm^3
• 极化性: 36.207615 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.82
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6