N2,N4,N4,5-tetramethyl-N2-(pyrimidin-4-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 684871
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: n1c(ncc(c1N(C)C)C)N(Cc1ncncc1)C
• Canonical SMILES: CN(c1ncc(c(n1)N(C)C)C)Cc1ccncn1
• InChI: InChI=1S/C13H18N6/c1-10-7-15-13(17-12(10)18(2)3)19(4)8-11-5-6-14-9-16-11/h5-7,9H,8H2,1-4H3
• InChIKey: NGNSCPHBYCJCLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4,N4,5-tetramethyl-N2-(pyrimidin-4-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: N2,N4,N4,5-tetramethyl-N2-(pyrimidin-4-ylmethyl)pyrimidine-2,4-diamine
• 别名: N~2~,N~4~,N~4~,5-tetramethyl-N~2~-(pyrimidin-4-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8741855
• LogD (pH = 7.4): 1.8532759
• Log P: 1.9349228
• 摩尔折射率: 77.6349 cm^3
• 极化性: 27.74935 Å^3
• 极化表面积: 58.04 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: 0
• Log P: 1.31
• LOG S: -2.21
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4