3,5-dimethyl-2-[({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amino)methyl]pyridin-4-ol

• ChemBase编号: 368344
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(Sc2ncccn2)oc(cc1)CNCc1c(c(c(cn1)C)O)C
• Canonical SMILES: Cc1cnc(c(c1O)C)CNCc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C17H18N4O2S/c1-11-8-21-14(12(2)16(11)22)10-18-9-13-4-5-15(23-13)24-17-19-6-3-7-20-17/h3-8,18H,9-10H2,1-2H3,(H,21,22)
• InChIKey: DNFVXQWKSUZMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-[({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amino)methyl]pyridin-4-ol
• IUPAC传统名: 3,5-dimethyl-2-[({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amino)methyl]pyridin-4-ol
• 别名: 3,5-dimethyl-2-[({[5-(pyrimidin-2-ylthio)-2-furyl]methyl}amino)methyl]pyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.794154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0776284
• LogD (pH = 7.4): 2.9033926
• Log P: 2.9367075
• 摩尔折射率: 94.2414 cm^3
• 极化性: 36.113785 Å^3
• 极化表面积: 84.07 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: 6
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.4
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 6