5-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 706444
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C17H21N3OS/c1-12-4-5-15-13(9-12)10-16(22-15)17(21)20-8-7-19-14-3-2-6-18-11-14/h2-3,6,10-12,19H,4-5,7-9H2,1H3,(H,20,21)
• InChIKey: GJUKBDVHXSRKFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: 5-methyl-N-[2-(3-pyridinylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.635553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6125228
• LogD (pH = 7.4): 2.8836012
• Log P: 2.8889828
• 摩尔折射率: 91.0178 cm^3
• 极化性: 33.667976 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: 2.29
• LOG S: -3.46
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5