N2-[3-(dimethylamino)-2,2-dimethylpropyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 364004
• 分子式: C14H27N5
• 平均质量: 265.39768
• 单一同位素质量: 265.22664589
• SMILES: n1c(c(cnc1NCC(CN(C)C)(C)C)C)N(C)C
• Canonical SMILES: CN(CC(CNc1ncc(c(n1)N(C)C)C)(C)C)C
• InChI: InChI=1S/C14H27N5/c1-11-8-15-13(17-12(11)19(6)7)16-9-14(2,3)10-18(4)5/h8H,9-10H2,1-7H3,(H,15,16,17)
• InChIKey: BMDQBNVOFVIRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[3-(dimethylamino)-2,2-dimethylpropyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[3-(dimethylamino)-2,2-dimethylpropyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-[3-(dimethylamino)-2,2-dimethylpropyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.467585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0695703
• LogD (pH = 7.4): 0.33101907
• Log P: 2.4675019
• 摩尔折射率: 84.2892 cm^3
• 极化性: 30.67898 Å^3
• 极化表面积: 44.29 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: 3.23
• LOG S: -2.89
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6