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

• ChemBase编号: 513369
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: n1c(cnc(c1)C)CNCc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCc1cnc(cn1)C
• InChI: InChI=1S/C21H32N4O3/c1-15(2)25(4)13-19(26)14-28-21-8-17(6-7-20(21)27-5)10-22-11-18-12-23-16(3)9-24-18/h6-9,12,15,19,22,26H,10-11,13-14H2,1-5H3
• InChIKey: QCIMHZWDCXTBBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.309663
• LogD (pH = 7.4): -1.2764966
• Log P: 0.879915
• 摩尔折射率: 109.7495 cm^3
• 极化性: 43.32958 Å^3
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.33
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 9