N2,N2-diethyl-6-(pyridin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 573021
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: c1(nc(cc(n1)c1ccncc1)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(N)cc(n1)c1ccncc1)CC
• InChI: InChI=1S/C13H17N5/c1-3-18(4-2)13-16-11(9-12(14)17-13)10-5-7-15-8-6-10/h5-9H,3-4H2,1-2H3,(H2,14,16,17)
• InChIKey: ZEHLRNWRXPECMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-diethyl-6-(pyridin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-diethyl-6-(pyridin-4-yl)pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-diethyl-6-pyridin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0599942
• LogD (pH = 7.4): 2.0697873
• Log P: 2.1311162
• 摩尔折射率: 74.2153 cm^3
• 极化性: 28.245434 Å^3
• 极化表面积: 67.93 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: 1
• Log P: 2.46
• LOG S: -3.08
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4