({6-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazin-2-yl}methyl)dimethylamine

• ChemBase编号: 622214
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(cc(cc1C)CN1CCCC1)C)Oc1nc(CN(C)C)cnc1
• Canonical SMILES: CN(Cc1cncc(n1)Oc1c(C)cc(cc1C)CN1CCCC1)C
• InChI: InChI=1S/C20H28N4O/c1-15-9-17(13-24-7-5-6-8-24)10-16(2)20(15)25-19-12-21-11-18(22-19)14-23(3)4/h9-12H,5-8,13-14H2,1-4H3
• InChIKey: FYWRBWVBQFSTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazin-2-yl}methyl)dimethylamine
• IUPAC传统名: ({6-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazin-2-yl}methyl)dimethylamine
• 别名: ({6-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazin-2-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4517987
• LogD (pH = 7.4): 1.2842329
• Log P: 3.0295513
• 摩尔折射率: 102.4851 cm^3
• 极化性: 39.46021 Å^3
• 极化表面积: 41.49 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: 2.47
• LOG S: -2.78
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6