2-N-tert-butyl-6-chloro-4-N-cyclopropyl-1,3,5-triazine-2,4-diamine

• ChemBase编号: 163198
• 分子式: C10H16ClN5
• 平均质量: 241.72054
• 单一同位素质量: 241.10942322
• SMILES: c1(nc(nc(n1)NC1CC1)Cl)NC(C)(C)C
• Canonical SMILES: Clc1nc(NC2CC2)nc(n1)NC(C)(C)C
• InChI: InChI=1S/C10H16ClN5/c1-10(2,3)16-9-14-7(11)13-8(15-9)12-6-4-5-6/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)
• InChIKey: FHDFJPIRJCWFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-N-tert-butyl-6-chloro-4-N-cyclopropyl-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 2-N-tert-butyl-6-chloro-4-N-cyclopropyl-1,3,5-triazine-2,4-diamine
• 别名: 2-(tert-Butylamino)-4-chloro-6-cyclopropylamino-1,3,5-triazine; 6-Chloro-N2-cyclopropyl-N4-(1,1-dimethylethyl)-1,3,5-triazine-2,4-diamine; 2-Chloro-4-cyclopropylamino-6-tert-butylamino-s-triazine

登记号

• CAS号: 26737-71-3
• PubChem SID: 162257333
• PubChem CID: 20206415

理论计算性质

• Acid pKa: 13.99368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5850635
• LogD (pH = 7.4): 2.5869112
• Log P: 2.5869348
• 摩尔折射率: 69.3166 cm^3
• 极化性: 24.139187 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid