N4,N4,5-trimethyl-N2-[1-(pyrimidin-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 390418
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: n1c(c(cnc1NC(c1ncncc1)C)C)N(C)C
• Canonical SMILES: CC(c1ccncn1)Nc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C13H18N6/c1-9-7-15-13(18-12(9)19(3)4)17-10(2)11-5-6-14-8-16-11/h5-8,10H,1-4H3,(H,15,17,18)
• InChIKey: FDCIPFLIUYQVQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[1-(pyrimidin-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[1-(pyrimidin-4-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-(1-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.251264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7356123
• LogD (pH = 7.4): 1.7615995
• Log P: 1.8684213
• 摩尔折射率: 77.894 cm^3
• 极化性: 27.749334 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 1.21
• LOG S: -2.12
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4