2-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 518473
• 分子式: C30H33N5O2S
• 平均质量: 527.68032
• 单一同位素质量: 527.23549632
• SMILES: c1(N2CCN(C(=O)COc3c(CN(C(c4sccc4)C)C)cc(cc3)c3ccccc3)CC2)ncccn1
• Canonical SMILES: CC(N(Cc1cc(ccc1OCC(=O)N1CCN(CC1)c1ncccn1)c1ccccc1)C)c1cccs1
• InChI: InChI=1S/C30H33N5O2S/c1-23(28-10-6-19-38-28)33(2)21-26-20-25(24-8-4-3-5-9-24)11-12-27(26)37-22-29(36)34-15-17-35(18-16-34)30-31-13-7-14-32-30/h3-14,19-20,23H,15-18,21-22H2,1-2H3
• InChIKey: PWEBFBBPJVDRHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: N-methyl-N-[(4-{2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethoxy}-3-biphenylyl)methyl]-1-(2-thienyl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.562286
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4129305
• LogD (pH = 7.4): 4.1890507
• Log P: 5.0700345
• 摩尔折射率: 152.9805 cm^3
• 极化性: 59.56142 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -5.51
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9