6-ethyl-N4-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 475164
• 分子式: C14H23N7O
• 平均质量: 305.37872
• 单一同位素质量: 305.19640839
• SMILES: c1(nc(nc(c1C)CC)N)NC(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(Nc1nc(N)nc(c1C)CC)C
• InChI: InChI=1S/C14H23N7O/c1-5-11-9(2)12(19-14(15)18-11)17-10(3)13-20-16-8-21(13)6-7-22-4/h8,10H,5-7H2,1-4H3,(H3,15,17,18,19)
• InChIKey: ZWBNHLQOUKRJER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.051233
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.95769715
• LogD (pH = 7.4): 0.34075692
• Log P: 0.77634126
• 摩尔折射率: 89.6803 cm^3
• 极化性: 31.569304 Å^3
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -1.8
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 7