N4-[1-(3,4-dimethoxyphenyl)propyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 612096
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(NC(c2cc(c(cc2)OC)OC)CC)c(cnc1N)C
• Canonical SMILES: CCC(c1ccc(c(c1)OC)OC)Nc1nc(N)ncc1C
• InChI: InChI=1S/C16H22N4O2/c1-5-12(19-15-10(2)9-18-16(17)20-15)11-6-7-13(21-3)14(8-11)22-4/h6-9,12H,5H2,1-4H3,(H3,17,18,19,20)
• InChIKey: AFBYWSWFUQAROI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(3,4-dimethoxyphenyl)propyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[1-(3,4-dimethoxyphenyl)propyl]-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-[1-(3,4-dimethoxyphenyl)propyl]-5-methylpyrimidine-2,4-diamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -3.13
• 极化表面积: 82.29 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.617287
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5676281
• LogD (pH = 7.4): 2.6432662
• Log P: 2.8284805
• 摩尔折射率: 89.399 cm^3
• 极化性: 32.732758 Å^3
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 6