N4-(1,4-dioxan-2-ylmethyl)-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine

• ChemBase编号: 521399
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1c(c(c(nc1N(C)C)C)C)N(CC1OCCOC1)C
• Canonical SMILES: CN(c1nc(nc(c1C)C)N(C)C)CC1COCCO1
• InChI: InChI=1S/C14H24N4O2/c1-10-11(2)15-14(17(3)4)16-13(10)18(5)8-12-9-19-6-7-20-12/h12H,6-9H2,1-5H3
• InChIKey: LWBCBHDVVICRCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1,4-dioxan-2-ylmethyl)-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-(1,4-dioxan-2-ylmethyl)-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine
• 别名: N~4~-(1,4-dioxan-2-ylmethyl)-N~2~,N~2~,N~4~,5,6-pentamethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.31647053
• LogD (pH = 7.4): 1.6418816
• Log P: 1.9781494
• 摩尔折射率: 81.2599 cm^3
• 极化性: 29.75005 Å^3
• 极化表面积: 50.72 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: 0
• Log P: 2.01
• LOG S: -2.96
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4