N-[2-(dimethylamino)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 695566
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(oc(cc1)CSc1ncccn1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(o1)CSc1ncccn1)C
• InChI: InChI=1S/C14H18N4O2S/c1-18(2)9-8-15-13(19)12-5-4-11(20-12)10-21-14-16-6-3-7-17-14/h3-7H,8-10H2,1-2H3,(H,15,19)
• InChIKey: JOIQHPQKFXXHGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.912397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9930748
• LogD (pH = 7.4): -0.24442197
• Log P: 0.894735
• 摩尔折射率: 84.5056 cm^3
• 极化性: 31.670145 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 0.76
• LOG S: -2.09
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7