2-({[2-(benzylamino)pyrimidin-5-yl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol

• ChemBase编号: 679489
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(ncc(CN(Cc2cscc2)C(CO)CC)cn1)NCc1ccccc1
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1cnc(nc1)NCc1ccccc1)CO
• InChI: InChI=1S/C21H26N4OS/c1-2-20(15-26)25(13-18-8-9-27-16-18)14-19-11-23-21(24-12-19)22-10-17-6-4-3-5-7-17/h3-9,11-12,16,20,26H,2,10,13-15H2,1H3,(H,22,23,24)
• InChIKey: BUGMBPQONZLVNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(benzylamino)pyrimidin-5-yl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol
• IUPAC传统名: 2-({[2-(benzylamino)pyrimidin-5-yl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol
• 别名: 2-[{[2-(benzylamino)pyrimidin-5-yl]methyl}(3-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 14.502144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2375102
• LogD (pH = 7.4): 2.9898443
• Log P: 3.62108
• 摩尔折射率: 112.9709 cm^3
• 极化性: 42.54391 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.46
• LOG S: -3.94
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 10