3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-N,N-dimethylpyrazin-2-amine

• ChemBase编号: 559921
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(nccn1)N(C)C)Oc1c(ccc(c1)CN1CCCC1)OC
• Canonical SMILES: COc1ccc(cc1Oc1nccnc1N(C)C)CN1CCCC1
• InChI: InChI=1S/C18H24N4O2/c1-21(2)17-18(20-9-8-19-17)24-16-12-14(6-7-15(16)23-3)13-22-10-4-5-11-22/h6-9,12H,4-5,10-11,13H2,1-3H3
• InChIKey: LQEMAEIAVDRYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-N,N-dimethylpyrazin-2-amine
• IUPAC传统名: 3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-N,N-dimethylpyrazin-2-amine
• 别名: 3-[2-methoxy-5-(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): -0.23151161
• LogD (pH = 7.4): 1.5373545
• Log P: 2.5246701
• 摩尔折射率: 95.5875 cm^3
• 极化性: 36.210613 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: 1.14
• LOG S: -1.56
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6