N4-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 745504
• 分子式: C14H15ClN6
• 平均质量: 302.7621
• 单一同位素质量: 302.10467219
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNc1nc(nc(c1)C)N
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNc1cc(C)nc(n1)N
• InChI: InChI=1S/C14H15ClN6/c1-8-6-13(21-14(16)18-8)17-5-4-12-19-10-3-2-9(15)7-11(10)20-12/h2-3,6-7H,4-5H2,1H3,(H,19,20)(H3,16,17,18,21)
• InChIKey: PTRRWALPJRLEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.333546
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.30775237
• LogD (pH = 7.4): 1.2155629
• Log P: 2.0231564
• 摩尔折射率: 84.8218 cm^3
• 极化性: 31.958954 Å^3
• 极化表面积: 92.51 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: 3
• 质子供体: 3
• Log P: 2.92
• LOG S: -3.24
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4