N2,N4-dimethyl-N2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 789119
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: n1c(nccc1NC)N(CCn1c(ncc1)C)C
• Canonical SMILES: CNc1ccnc(n1)N(CCn1ccnc1C)C
• InChI: InChI=1S/C12H18N6/c1-10-14-6-7-18(10)9-8-17(3)12-15-5-4-11(13-2)16-12/h4-7H,8-9H2,1-3H3,(H,13,15,16)
• InChIKey: YBZBGHRNYQUGOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4-dimethyl-N2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N4-dimethyl-N2-[2-(2-methylimidazol-1-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~4~-dimethyl-N~2~-[2-(2-methyl-1H-imidazol-1-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.315045
• LogD (pH = 7.4): 0.52687186
• Log P: 0.93379265
• 摩尔折射率: 73.9854 cm^3
• 极化性: 26.279224 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.26
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5