N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1-benzothiophene-2-carboxamide

• ChemBase编号: 474140
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: c1(sc2c(c1)cccc2)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(c1cc2c(s1)cccc2)NCCNc1ccncc1C
• InChI: InChI=1S/C17H17N3OS/c1-12-11-18-7-6-14(12)19-8-9-20-17(21)16-10-13-4-2-3-5-15(13)22-16/h2-7,10-11H,8-9H2,1H3,(H,18,19)(H,20,21)
• InChIKey: JHQOKTAKIYWANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1-benzothiophene-2-carboxamide
• 别名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.404075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6416912
• LogD (pH = 7.4): 1.6940689
• Log P: 2.6262743
• 摩尔折射率: 90.3244 cm^3
• 极化性: 34.62509 Å^3
• 极化表面积: 54.02 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: 2
• 质子供体: 2
• Log P: 4.27
• LOG S: -5.12
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5