N-[2-(dimethylamino)pentyl]-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 423140
• 分子式: C14H26N4
• 平均质量: 250.38304
• 单一同位素质量: 250.21574685
• SMILES: c1(nc(nc(c1C)C)C)NCC(N(C)C)CCC
• Canonical SMILES: CCCC(N(C)C)CNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C14H26N4/c1-7-8-13(18(5)6)9-15-14-10(2)11(3)16-12(4)17-14/h13H,7-9H2,1-6H3,(H,15,16,17)
• InChIKey: APDYRQCZRYMXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)pentyl]-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)pentyl]-2,5,6-trimethylpyrimidin-4-amine
• 别名: N~2~,N~2~-dimethyl-N~1~-(2,5,6-trimethylpyrimidin-4-yl)pentane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9515169
• LogD (pH = 7.4): 0.7607273
• Log P: 2.7630556
• 摩尔折射率: 79.0496 cm^3
• 极化性: 29.389782 Å^3
• 极化表面积: 41.05 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: 3.0
• LOG S: -1.99
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6