N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 761451
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: c1(nc(cs1)C)C(N(C(=O)c1oc(cc1)CSc1ncccn1)C)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1ccc(o1)CSc1ncccn1)C)C
• InChI: InChI=1S/C17H18N4O2S2/c1-11-9-24-15(20-11)12(2)21(3)16(22)14-6-5-13(23-14)10-25-17-18-7-4-8-19-17/h4-9,12H,10H2,1-3H3
• InChIKey: RRLBAAXUOUYWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.256138
• LogD (pH = 7.4): 2.2563307
• Log P: 2.2563334
• 摩尔折射率: 99.6166 cm^3
• 极化性: 37.461494 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.16
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6