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

• ChemBase编号: 559506
• 分子式: C22H35N5O3S
• 平均质量: 449.61
• 单一同位素质量: 449.24606101
• SMILES: c1(n(ccn1)C)SCCNCc1cc(OCC(CN2CCN(CC2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNCCSc1nccn1C
• InChI: InChI=1S/C22H35N5O3S/c1-25-9-11-27(12-10-25)16-19(28)17-30-21-14-18(4-5-20(21)29-3)15-23-7-13-31-22-24-6-8-26(22)2/h4-6,8,14,19,23,28H,7,9-13,15-17H2,1-3H3
• InChIKey: PCBIYRVCSOVIAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078745
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.3126454
• LogD (pH = 7.4): -0.99058104
• Log P: 1.41139
• 摩尔折射率: 126.64 cm^3
• 极化性: 49.484734 Å^3
• 极化表面积: 75.02 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: 8
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.02
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 11