1-[2-methoxy-5-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 633013
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCCc1nccnc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCCc1cnccn1
• InChI: InChI=1S/C21H32N4O3/c1-16(2)25(3)14-19(26)15-28-21-11-17(5-6-20(21)27-4)12-22-8-7-18-13-23-9-10-24-18/h5-6,9-11,13,16,19,22,26H,7-8,12,14-15H2,1-4H3
• InChIKey: KBSVRAOHJLNRGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-5-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-5-({[2-(2-pyrazinyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079112
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.4377055
• LogD (pH = 7.4): -2.661353
• Log P: 0.98555756
• 摩尔折射率: 109.8574 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: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.92
• LOG S: -1.97
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 10