5-ethyl-6-methyl-N4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 488480
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(c(c(nc1N)C)CC)NCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNc2nc(N)nc(c2CC)C)cc(c1OC)OC
• InChI: InChI=1S/C17H24N4O3/c1-6-12-10(2)20-17(18)21-16(12)19-9-11-7-13(22-3)15(24-5)14(8-11)23-4/h7-8H,6,9H2,1-5H3,(H3,18,19,20,21)
• InChIKey: CBYGOPDGRGCZND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-6-methyl-N4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-6-methyl-N~4~-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.76095
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5151391
• LogD (pH = 7.4): 1.7537994
• Log P: 2.3076508
• 摩尔折射率: 96.1119 cm^3
• 极化性: 35.187454 Å^3
• 极化表面积: 91.52 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: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.34
• 极化表面积: 91.52 Å^2
• 可自由旋转的化学键: 7