N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase编号: 384248
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: n1(c(nnc1C)SCCNc1ncnc(c1)COC)CC
• Canonical SMILES: COCc1ncnc(c1)NCCSc1nnc(n1CC)C
• InChI: InChI=1S/C13H20N6OS/c1-4-19-10(2)17-18-13(19)21-6-5-14-12-7-11(8-20-3)15-9-16-12/h7,9H,4-6,8H2,1-3H3,(H,14,15,16)
• InChIKey: FBZRJOGRMWHKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-(methoxymethyl)pyrimidin-4-amine
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-6-(methoxymethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.768425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5366348
• LogD (pH = 7.4): 0.55313504
• Log P: 0.5533494
• 摩尔折射率: 88.0559 cm^3
• 极化性: 31.72823 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.28
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 8