N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 435168
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1([nH]c2c(c1)scc2)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C18H21N5OS/c1-22-6-8-23(9-7-22)17-13(3-2-5-19-17)12-20-18(24)15-11-16-14(21-15)4-10-25-16/h2-5,10-11,21H,6-9,12H2,1H3,(H,20,24)
• InChIKey: KJDXCDMISWBRJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.847464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.013823356
• LogD (pH = 7.4): 1.6987804
• Log P: 2.009295
• 摩尔折射率: 101.1349 cm^3
• 极化性: 38.6926 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -4.04
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4