N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 465326
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)oc(cc1)CSc1ncccn1
• Canonical SMILES: COCCN(C(=O)c1ccc(o1)CSc1ncccn1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H21N5O3S/c1-22-11-14(10-21-22)12-23(8-9-25-2)17(24)16-5-4-15(26-16)13-27-18-19-6-3-7-20-18/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: POEQITGBMKHPEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2049749
• LogD (pH = 7.4): 1.2051222
• Log P: 1.2051241
• 摩尔折射率: 115.9427 cm^3
• 极化性: 39.031292 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.51
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 9