6-(1,4-diazepan-1-yl)-N2,N2-diethylpyrimidine-2,4-diamine

• ChemBase编号: 780575
• 分子式: C13H24N6
• 平均质量: 264.36986
• 单一同位素质量: 264.2062448
• SMILES: n1c(nc(cc1N1CCCNCC1)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(N)cc(n1)N1CCNCCC1)CC
• InChI: InChI=1S/C13H24N6/c1-3-18(4-2)13-16-11(14)10-12(17-13)19-8-5-6-15-7-9-19/h10,15H,3-9H2,1-2H3,(H2,14,16,17)
• InChIKey: NOZCJEHKPPQWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1,4-diazepan-1-yl)-N2,N2-diethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-(1,4-diazepan-1-yl)-N2,N2-diethylpyrimidine-2,4-diamine
• 别名: 6-(1,4-diazepan-1-yl)-N~2~,N~2~-diethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6479518
• LogD (pH = 7.4): -0.66175824
• Log P: 1.5422456
• 摩尔折射率: 81.9709 cm^3
• 极化性: 29.32042 Å^3
• 极化表面积: 70.31 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: 2
• Log P: 1.88
• LOG S: -1.73
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4