N2,N2,N4,5,6-pentamethyl-N4-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 486646
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(c(c(nc1N(C)C)C)C)N(CC1OCCC1)C
• Canonical SMILES: CN(c1nc(nc(c1C)C)N(C)C)CC1CCCO1
• InChI: InChI=1S/C14H24N4O/c1-10-11(2)15-14(17(3)4)16-13(10)18(5)9-12-7-6-8-19-12/h12H,6-9H2,1-5H3
• InChIKey: QKZGAERPTXFBBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4,5,6-pentamethyl-N4-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4,5,6-pentamethyl-N4-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,N~4~,5,6-pentamethyl-N~4~-(tetrahydrofuran-2-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9403824
• LogD (pH = 7.4): 2.265739
• Log P: 2.6024473
• 摩尔折射率: 79.7264 cm^3
• 极化性: 29.039413 Å^3
• 极化表面积: 41.49 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.63
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4