N6-cyclopropyl-N4-methyl-N4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]pyrimidine-2,4,6-triamine

• ChemBase编号: 569734
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: n1c(cc(nc1N)NC1CC1)N(CCn1c(ncc1)C)C
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N(CCn1ccnc1C)C
• InChI: InChI=1S/C14H21N7/c1-10-16-5-6-21(10)8-7-20(2)13-9-12(17-11-3-4-11)18-14(15)19-13/h5-6,9,11H,3-4,7-8H2,1-2H3,(H3,15,17,18,19)
• InChIKey: AUPPDJZAEJXMIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopropyl-N4-methyl-N4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]pyrimidine-2,4,6-triamine
• IUPAC传统名: N6-cyclopropyl-N4-methyl-N4-[2-(2-methylimidazol-1-yl)ethyl]pyrimidine-2,4,6-triamine
• 别名: N~6~-cyclopropyl-N~4~-methyl-N~4~-[2-(2-methyl-1H-imidazol-1-yl)ethyl]pyrimidine-2,4,6-triamine

理论计算性质

JChem

• Acid pKa: 17.054298
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.24364
• LogD (pH = 7.4): 0.77659357
• Log P: 1.1648887
• 摩尔折射率: 86.2105 cm^3
• 极化性: 30.377045 Å^3
• 极化表面积: 84.89 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: 2
• Log P: 1.82
• LOG S: -2.85
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 6