N2-(6-methoxypyrimidin-4-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase编号: 693239
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: n1c(cc(nc1)OC)NCCNc1cnccc1
• Canonical SMILES: COc1ncnc(c1)NCCNc1cccnc1
• InChI: InChI=1S/C12H15N5O/c1-18-12-7-11(16-9-17-12)15-6-5-14-10-3-2-4-13-8-10/h2-4,7-9,14H,5-6H2,1H3,(H,15,16,17)
• InChIKey: FETJVSVECXIUEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(6-methoxypyrimidin-4-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-(6-methoxypyrimidin-4-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: N-(6-methoxypyrimidin-4-yl)-N'-pyridin-3-ylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.01696
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.24143139
• LogD (pH = 7.4): 0.60389847
• Log P: 0.61058396
• 摩尔折射率: 72.1322 cm^3
• 极化性: 25.724583 Å^3
• 极化表面积: 71.96 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.05
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6