[2-({imidazo[1,2-a]pyrimidin-6-ylmethyl}(thiophen-3-ylmethyl)amino)ethyl]dimethylamine

• ChemBase编号: 346406
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c12n(cc(cn1)CN(Cc1cscc1)CCN(C)C)ccn2
• Canonical SMILES: CN(CCN(Cc1cscc1)Cc1cnc2n(c1)ccn2)C
• InChI: InChI=1S/C16H21N5S/c1-19(2)6-7-20(10-14-3-8-22-13-14)11-15-9-18-16-17-4-5-21(16)12-15/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3
• InChIKey: KUCFFBAFUPOPHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({imidazo[1,2-a]pyrimidin-6-ylmethyl}(thiophen-3-ylmethyl)amino)ethyl]dimethylamine
• IUPAC传统名: [2-({imidazo[1,2-a]pyrimidin-6-ylmethyl}(thiophen-3-ylmethyl)amino)ethyl]dimethylamine
• 别名: N-(imidazo[1,2-a]pyrimidin-6-ylmethyl)-N',N'-dimethyl-N-(3-thienylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0101583
• LogD (pH = 7.4): -0.45444465
• Log P: 1.2722512
• 摩尔折射率: 93.0698 cm^3
• 极化性: 34.74472 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.99
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 7