1-[5-methoxy-2-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 327321
• 分子式: C23H37N5O3
• 平均质量: 431.57158
• 单一同位素质量: 431.28964007
• SMILES: n1n(cc(c1)CCN(Cc1c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)C)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C23H37N5O3/c1-25-9-11-28(12-10-25)17-21(29)18-31-23-13-22(30-4)6-5-20(23)16-26(2)8-7-19-14-24-27(3)15-19/h5-6,13-15,21,29H,7-12,16-18H2,1-4H3
• InChIKey: JGFWPIJUYXHTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methoxy-2-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-methoxy-2-({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[5-methoxy-2-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.0646067
• LogD (pH = 7.4): -0.5227876
• Log P: 1.2757236
• 摩尔折射率: 135.8298 cm^3
• 极化性: 48.172813 Å^3
• 极化表面积: 66.23 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: 8
• 质子供体: 1
• Log P: 0.3
• LOG S: -0.91
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 10