5-methyl-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]thiophene-2-carboxamide

• ChemBase编号: 588877
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: c1(sc(cc1)C)C(=O)NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1
• Canonical SMILES: Cc1ccc(s1)C(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C24H29N5O2S/c1-19-4-9-22(32-19)23(30)25-12-3-17-31-21-7-5-20(6-8-21)18-28-13-15-29(16-14-28)24-26-10-2-11-27-24/h2,4-11H,3,12-18H2,1H3,(H,25,30)
• InChIKey: HVFZHDNCRGLXMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]thiophene-2-carboxamide
• 别名: 5-methyl-N-[3-(4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.575593
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0648997
• LogD (pH = 7.4): 3.5413857
• Log P: 3.745226
• 摩尔折射率: 129.0985 cm^3
• 极化性: 48.338585 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.95
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9