5-ethyl-N4,6-dimethyl-N4-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 683790
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: c1(nc(nc(c1CC)C)N)N(Cc1cscc1)C
• Canonical SMILES: CCc1c(C)nc(nc1N(Cc1cscc1)C)N
• InChI: InChI=1S/C13H18N4S/c1-4-11-9(2)15-13(14)16-12(11)17(3)7-10-5-6-18-8-10/h5-6,8H,4,7H2,1-3H3,(H2,14,15,16)
• InChIKey: WCNUCFKEKJOOQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4,6-dimethyl-N4-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4,6-dimethyl-N4-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~,6-dimethyl-N~4~-(3-thienylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.741682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4311614
• LogD (pH = 7.4): 2.703333
• Log P: 3.1963723
• 摩尔折射率: 78.0629 cm^3
• 极化性: 28.109745 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.57
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4