N4-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidine-4,6-diamine

• ChemBase编号: 776266
• 分子式: C18H23N7S
• 平均质量: 369.48712
• 单一同位素质量: 369.17356477
• SMILES: n1c(nc(cc1NCCc1n(cnn1)CC)N)SCc1ccc(cc1)C
• Canonical SMILES: CCn1cnnc1CCNc1cc(N)nc(n1)SCc1ccc(cc1)C
• InChI: InChI=1S/C18H23N7S/c1-3-25-12-21-24-17(25)8-9-20-16-10-15(19)22-18(23-16)26-11-14-6-4-13(2)5-7-14/h4-7,10,12H,3,8-9,11H2,1-2H3,(H3,19,20,22,23)
• InChIKey: PGUYYWDSCPGOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidine-4,6-diamine
• IUPAC传统名: N4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidine-4,6-diamine
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methylbenzyl)thio]pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1153166
• LogD (pH = 7.4): 2.444709
• Log P: 2.859837
• 摩尔折射率: 112.1067 cm^3
• 极化性: 39.82482 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.29
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 8