N4-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 779895
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1c(c(cnc1N)C)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: Nc1ncc(c(n1)NCCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C15H18N4O2/c1-10-8-18-15(16)19-14(10)17-7-6-11-9-20-12-4-2-3-5-13(12)21-11/h2-5,8,11H,6-7,9H2,1H3,(H3,16,17,18,19)
• InChIKey: BDCAWLFPMHLDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.648235
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6312859
• LogD (pH = 7.4): 1.7073581
• Log P: 1.9148328
• 摩尔折射率: 82.4992 cm^3
• 极化性: 30.175488 Å^3
• 极化表面积: 82.29 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: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.15
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 4