3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-1-(5-fluoropyridin-3-yl)urea

• ChemBase编号: 665470
• 分子式: C16H21FN4O2S
• 平均质量: 352.4269432
• 单一同位素质量: 352.13692515
• SMILES: C(=O)(Nc1cc(F)cnc1)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)Nc1cncc(c1)F)C
• InChI: InChI=1S/C16H21FN4O2S/c1-21(2)10-14-3-4-15(23-14)11-24-6-5-19-16(22)20-13-7-12(17)8-18-9-13/h3-4,7-9H,5-6,10-11H2,1-2H3,(H2,19,20,22)
• InChIKey: VIJRBZIAWDNXMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-1-(5-fluoropyridin-3-yl)urea
• IUPAC传统名: 3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-1-(5-fluoropyridin-3-yl)urea
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-N'-(5-fluoropyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.901027
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3278799
• LogD (pH = 7.4): 0.44248748
• Log P: 1.2049176
• 摩尔折射率: 95.3067 cm^3
• 极化性: 35.40775 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.63
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 8