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

• ChemBase编号: 740422
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: n1c(Oc2c(cc(CN3CCCC3)cc2)Cl)cncc1CN(C)C
• Canonical SMILES: CN(Cc1cncc(n1)Oc1ccc(cc1Cl)CN1CCCC1)C
• InChI: InChI=1S/C18H23ClN4O/c1-22(2)13-15-10-20-11-18(21-15)24-17-6-5-14(9-16(17)19)12-23-7-3-4-8-23/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3
• InChIKey: COHOMVMKLQWJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazin-2-yl}methyl)dimethylamine
• IUPAC传统名: ({6-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazin-2-yl}methyl)dimethylamine
• 别名: ({6-[2-chloro-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): -1.0240746
• LogD (pH = 7.4): 1.8957528
• Log P: 2.6067533
• 摩尔折射率: 97.2075 cm^3
• 极化性: 37.801876 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: 1.93
• LOG S: -2.37
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6