5-(ethylsulfanyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 463624
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: c1(sc(cc1)SCC)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: CCSc1ccc(s1)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H20N4O2S2/c1-2-23-15-4-3-13(24-15)16(21)17-10-12-9-14(19-11-18-12)20-5-7-22-8-6-20/h3-4,9,11H,2,5-8,10H2,1H3,(H,17,21)
• InChIKey: ZTYWZHGLMRTPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(ethylsulfanyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(ethylsulfanyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}thiophene-2-carboxamide
• 别名: 5-(ethylthio)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.729926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.349158
• LogD (pH = 7.4): 2.3737984
• Log P: 2.3741221
• 摩尔折射率: 98.2109 cm^3
• 极化性: 36.736164 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.21
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6