1-(diethylamino)-3-[2-methoxy-4-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 857060
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCc1nccnc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCc1cnccn1)O)CC
• InChI: InChI=1S/C21H32N4O3/c1-4-25(5-2)15-19(26)16-28-20-7-6-17(12-21(20)27-3)13-22-9-8-18-14-23-10-11-24-18/h6-7,10-12,14,19,22,26H,4-5,8-9,13,15-16H2,1-3H3
• InChIKey: JCXOTPUHYVBXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[2-methoxy-4-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[2-methoxy-4-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[2-methoxy-4-({[2-(2-pyrazinyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079086
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.494478
• LogD (pH = 7.4): -2.7129166
• Log P: 0.9257905
• 摩尔折射率: 110.1872 cm^3
• 极化性: 43.33163 Å^3
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.74
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 9