N2-[(3-methoxyphenyl)methyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 440386
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(c(cnc1NCc1cc(OC)ccc1)C)N(C)C
• Canonical SMILES: COc1cccc(c1)CNc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C15H20N4O/c1-11-9-16-15(18-14(11)19(2)3)17-10-12-6-5-7-13(8-12)20-4/h5-9H,10H2,1-4H3,(H,16,17,18)
• InChIKey: OLPFDDNPQJKKNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(3-methoxyphenyl)methyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(3-methoxyphenyl)methyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-(3-methoxybenzyl)-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.415006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8284981
• LogD (pH = 7.4): 2.8671956
• Log P: 2.9840243
• 摩尔折射率: 83.7212 cm^3
• 极化性: 30.20932 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.98
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5