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

• ChemBase编号: 508827
• 分子式: C21H21N5OS
• 平均质量: 391.48934
• 单一同位素质量: 391.14668132
• SMILES: c1([nH]c2c(c1)scc2)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cc2c([nH]1)ccs2)CCc1ccccn1
• InChI: InChI=1S/C21H21N5OS/c1-26(11-7-16-6-2-3-9-22-16)20-15(5-4-10-23-20)14-24-21(27)18-13-19-17(25-18)8-12-28-19/h2-6,8-10,12-13,25H,7,11,14H2,1H3,(H,24,27)
• InChIKey: HYTDUMLSICRYKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -5.59

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.845971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.022596
• LogD (pH = 7.4): 2.9556913
• Log P: 2.9874606
• 摩尔折射率: 111.7177 cm^3
• 极化性: 42.830917 Å^3
• 极化表面积: 73.91 Å^2