N4,N4,5-trimethyl-N2-[3-(oxolan-3-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 859364
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(c(cnc1NCCCC1COCC1)C)N(C)C
• Canonical SMILES: CN(c1nc(NCCCC2COCC2)ncc1C)C
• InChI: InChI=1S/C14H24N4O/c1-11-9-16-14(17-13(11)18(2)3)15-7-4-5-12-6-8-19-10-12/h9,12H,4-8,10H2,1-3H3,(H,15,16,17)
• InChIKey: MSCOXWHFKOIDRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[3-(oxolan-3-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[3-(oxolan-3-yl)propyl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-[3-(tetrahydrofuran-3-yl)propyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.82738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1046151
• LogD (pH = 7.4): 2.1550615
• Log P: 2.283578
• 摩尔折射率: 80.5399 cm^3
• 极化性: 29.117107 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: 2.78
• LOG S: -3.51
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6