N-(1,1-dioxo-1λ6-thiolan-3-yl)-2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)acetamide

• ChemBase编号: 650617
• 分子式: C25H29N5O4S2
• 平均质量: 527.65886
• 单一同位素质量: 527.16609643
• SMILES: S1(=O)(=O)CC(NC(=O)COc2c(cc(c3sccc3)cc2)CN2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)COc1ccc(cc1CN1CCN(CC1)c1ncccn1)c1cccs1
• InChI: InChI=1S/C25H29N5O4S2/c31-24(28-21-6-14-36(32,33)18-21)17-34-22-5-4-19(23-3-1-13-35-23)15-20(22)16-29-9-11-30(12-10-29)25-26-7-2-8-27-25/h1-5,7-8,13,15,21H,6,9-12,14,16-18H2,(H,28,31)
• InChIKey: DVLMSYKDPIRXDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)acetamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)acetamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-2-[2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-4-(2-thienyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.768314
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.124416575
• LogD (pH = 7.4): 1.2143403
• Log P: 1.3496605
• 摩尔折射率: 139.6034 cm^3
• 极化性: 55.270935 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.42
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 8