N2,N4-dimethyl-N2-[3-(oxolan-2-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 377857
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1c(nccc1NC)N(CCCC1OCCC1)C
• Canonical SMILES: CNc1ccnc(n1)N(CCCC1CCCO1)C
• InChI: InChI=1S/C13H22N4O/c1-14-12-7-8-15-13(16-12)17(2)9-3-5-11-6-4-10-18-11/h7-8,11H,3-6,9-10H2,1-2H3,(H,14,15,16)
• InChIKey: YMIXLMUMUMAJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4-dimethyl-N2-[3-(oxolan-2-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N4-dimethyl-N2-[3-(oxolan-2-yl)propyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~4~-dimethyl-N~2~-[3-(tetrahydrofuran-2-yl)propyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.655999
• LogD (pH = 7.4): 1.7290225
• Log P: 1.8997124
• 摩尔折射率: 75.3689 cm^3
• 极化性: 27.354042 Å^3
• 极化表面积: 50.28 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: 2.29
• LOG S: -2.98
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6