N2-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 487406
• 分子式: C14H23N7S
• 平均质量: 321.44432
• 单一同位素质量: 321.17356477
• SMILES: n1(c(nnc1C)SCCNc1nc(c(cn1)C)N(C)C)CC
• Canonical SMILES: CCn1c(SCCNc2ncc(c(n2)N(C)C)C)nnc1C
• InChI: InChI=1S/C14H23N7S/c1-6-21-11(3)18-19-14(21)22-8-7-15-13-16-9-10(2)12(17-13)20(4)5/h9H,6-8H2,1-5H3,(H,15,16,17)
• InChIKey: VRMHWZBEICJDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.293951
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.72093886
• LogD (pH = 7.4): 1.7699357
• Log P: 1.896352
• 摩尔折射率: 96.4268 cm^3
• 极化性: 33.92776 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.26
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7