{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 525013
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN(Cc1nccnc1)C)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(Cc1cnccn1)C
• InChI: InChI=1S/C19H26N4O/c1-22(15-18-12-20-7-8-21-18)13-16-5-6-19(24-2)17(11-16)14-23-9-3-4-10-23/h5-8,11-12H,3-4,9-10,13-15H2,1-2H3
• InChIKey: ZBPVYJJVCIHVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2622836
• LogD (pH = 7.4): 0.21219403
• Log P: 1.4747657
• 摩尔折射率: 96.9242 cm^3
• 极化性: 37.704212 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.63
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7