3-{[(5-methylthiophen-2-yl)methyl]({[4-(pyrimidin-2-yloxy)phenyl]methyl})amino}propan-1-ol

• ChemBase编号: 685966
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: s1c(ccc1C)CN(Cc1ccc(Oc2ncccn2)cc1)CCCO
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C20H23N3O2S/c1-16-4-9-19(26-16)15-23(12-3-13-24)14-17-5-7-18(8-6-17)25-20-21-10-2-11-22-20/h2,4-11,24H,3,12-15H2,1H3
• InChIKey: JJVOOEZCAVFJEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methylthiophen-2-yl)methyl]({[4-(pyrimidin-2-yloxy)phenyl]methyl})amino}propan-1-ol
• IUPAC传统名: 3-{[(5-methylthiophen-2-yl)methyl]({[4-(pyrimidin-2-yloxy)phenyl]methyl})amino}propan-1-ol
• 别名: 3-{[(5-methyl-2-thienyl)methyl][4-(pyrimidin-2-yloxy)benzyl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85041094
• LogD (pH = 7.4): 2.5755293
• Log P: 3.8232784
• 摩尔折射率: 105.1683 cm^3
• 极化性: 40.226837 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.69
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 9