N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine

• ChemBase编号: 722065
• 分子式: C18H17ClN6O
• 平均质量: 368.82018
• 单一同位素质量: 368.11523687
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN(c1nc(c2oc(cc2)C)cnn1)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)N(CCc1[nH]c2c(n1)cc(cc2)Cl)C
• InChI: InChI=1S/C18H17ClN6O/c1-11-3-6-16(26-11)15-10-20-24-18(23-15)25(2)8-7-17-21-13-5-4-12(19)9-14(13)22-17/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)
• InChIKey: IQRNKZQFTFVNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-N-methyl-5-(5-methyl-2-furyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.331142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6071327
• LogD (pH = 7.4): 3.0633616
• Log P: 3.0746343
• 摩尔折射率: 101.6193 cm^3
• 极化性: 39.61066 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.92
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5