N4-[(3,4-dimethoxyphenyl)methyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase编号: 792021
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(c(cnc1N)CC)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNc2nc(N)ncc2CC)ccc1OC
• InChI: InChI=1S/C15H20N4O2/c1-4-11-9-18-15(16)19-14(11)17-8-10-5-6-12(20-2)13(7-10)21-3/h5-7,9H,4,8H2,1-3H3,(H3,16,17,18,19)
• InChIKey: IDGFEYLQNHXZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(3,4-dimethoxyphenyl)methyl]-5-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(3,4-dimethoxyphenyl)methyl]-5-ethylpyrimidine-2,4-diamine
• 别名: N~4~-(3,4-dimethoxybenzyl)-5-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.580072
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.081306
• LogD (pH = 7.4): 2.1559176
• Log P: 2.3339517
• 摩尔折射率: 85.0572 cm^3
• 极化性: 30.893671 Å^3
• 极化表面积: 82.29 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: 2.92
• LOG S: -2.67
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 6