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

• ChemBase编号: 375548
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: s1c(ccc1C)CN(Cc1ccc(c2cncnc2)cc1)CCCO
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1ccc(cc1)c1cncnc1
• InChI: InChI=1S/C20H23N3OS/c1-16-3-8-20(25-16)14-23(9-2-10-24)13-17-4-6-18(7-5-17)19-11-21-15-22-12-19/h3-8,11-12,15,24H,2,9-10,13-14H2,1H3
• InChIKey: SYGIDFYNTHNMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methylthiophen-2-yl)methyl]({[4-(pyrimidin-5-yl)phenyl]methyl})amino}propan-1-ol
• IUPAC传统名: 3-{[(5-methylthiophen-2-yl)methyl]({[4-(pyrimidin-5-yl)phenyl]methyl})amino}propan-1-ol
• 别名: 3-[[(5-methyl-2-thienyl)methyl](4-pyrimidin-5-ylbenzyl)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): 0.2629671
• LogD (pH = 7.4): 1.9670237
• Log P: 3.2914307
• 摩尔折射率: 104.1177 cm^3
• 极化性: 40.86584 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 3.08
• LOG S: -3.4
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 8