N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 437569
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: s1c(C(=O)NCc2c(N3CCN(CC3)C)nccc2)ccc1C1OCCC1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C20H26N4O2S/c1-23-9-11-24(12-10-23)19-15(4-2-8-21-19)14-22-20(25)18-7-6-17(27-18)16-5-3-13-26-16/h2,4,6-8,16H,3,5,9-14H2,1H3,(H,22,25)
• InChIKey: PVKOQQNZWIOUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.810484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49519077
• LogD (pH = 7.4): 2.1814933
• Log P: 2.490646
• 摩尔折射率: 108.7333 cm^3
• 极化性: 40.851562 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.22
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5