N4,5-dimethyl-N4-(3-phenoxypropyl)pyrimidine-2,4-diamine

• ChemBase编号: 612038
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(c(cnc1N)C)N(CCCOc1ccccc1)C
• Canonical SMILES: Nc1ncc(c(n1)N(CCCOc1ccccc1)C)C
• InChI: InChI=1S/C15H20N4O/c1-12-11-17-15(16)18-14(12)19(2)9-6-10-20-13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,16,17,18)
• InChIKey: KOKFOBWBYLHPCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,5-dimethyl-N4-(3-phenoxypropyl)pyrimidine-2,4-diamine
• IUPAC传统名: N4,5-dimethyl-N4-(3-phenoxypropyl)pyrimidine-2,4-diamine
• 别名: N~4~,5-dimethyl-N~4~-(3-phenoxypropyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.629095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5687327
• LogD (pH = 7.4): 2.6429977
• Log P: 2.8195276
• 摩尔折射率: 82.5696 cm^3
• 极化性: 30.21452 Å^3
• 极化表面积: 64.27 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.6
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 6