N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 763809
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(C(=O)N(C(Cc2ncccc2)C)C)oc(cc1)CSc1ncccn1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1ncccn1)C(Cc1ccccn1)C
• InChI: InChI=1S/C19H20N4O2S/c1-14(12-15-6-3-4-9-20-15)23(2)18(24)17-8-7-16(25-17)13-26-19-21-10-5-11-22-19/h3-11,14H,12-13H2,1-2H3
• InChIKey: XKARUDOXRNHWFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-methyl-N-(1-methyl-2-pyridin-2-ylethyl)-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): 2.2983022
• LogD (pH = 7.4): 2.3410516
• Log P: 2.341627
• 摩尔折射率: 102.4349 cm^3
• 极化性: 38.823425 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.45
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7