5-methyl-N4-[4-(oxolan-2-yl)butyl]pyrimidine-2,4-diamine

• ChemBase编号: 715577
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1c(c(cnc1N)C)NCCCCC1OCCC1
• Canonical SMILES: Nc1ncc(c(n1)NCCCCC1CCCO1)C
• InChI: InChI=1S/C13H22N4O/c1-10-9-16-13(14)17-12(10)15-7-3-2-5-11-6-4-8-18-11/h9,11H,2-8H2,1H3,(H3,14,15,16,17)
• InChIKey: PCEKRQYVCWXEPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N4-[4-(oxolan-2-yl)butyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-methyl-N4-[4-(oxolan-2-yl)butyl]pyrimidine-2,4-diamine
• 别名: 5-methyl-N~4~-[4-(tetrahydrofuran-2-yl)butyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.648363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6368785
• LogD (pH = 7.4): 1.7129288
• Log P: 1.9207326
• 摩尔折射率: 75.2829 cm^3
• 极化性: 27.278864 Å^3
• 极化表面积: 73.06 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: 2
• Log P: 2.24
• LOG S: -2.78
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6