3-methoxy-5-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}thiophene-2-carboxamide

• ChemBase编号: 342809
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(c(cc(s1)C)OC)C(=O)NCCNc1cnccc1
• Canonical SMILES: COc1cc(sc1C(=O)NCCNc1cccnc1)C
• InChI: InChI=1S/C14H17N3O2S/c1-10-8-12(19-2)13(20-10)14(18)17-7-6-16-11-4-3-5-15-9-11/h3-5,8-9,16H,6-7H2,1-2H3,(H,17,18)
• InChIKey: TXJIOBCJRICUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 3-methoxy-5-methyl-N-[2-(pyridin-3-ylamino)ethyl]thiophene-2-carboxamide
• 别名: 3-methoxy-5-methyl-N-[2-(pyridin-3-ylamino)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.141448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2289996
• LogD (pH = 7.4): 1.5000781
• Log P: 1.5054597
• 摩尔折射率: 80.5684 cm^3
• 极化性: 29.656906 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.66
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6