4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-2-amine

• ChemBase编号: 545227
• 分子式: C15H20N8S
• 平均质量: 344.4379
• 单一同位素质量: 344.15316368
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCCSc1[nH]nnc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)NCCSc1[nH]nnc1)C
• InChI: InChI=1S/C15H20N8S/c1-4-23-11(3)14(10(2)21-23)12-5-6-16-15(19-12)17-7-8-24-13-9-18-22-20-13/h5-6,9H,4,7-8H2,1-3H3,(H,16,17,19)(H,18,20,22)
• InChIKey: CRTGLAUWGMXJOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrimidin-2-amine
• 别名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Log P: 1.5328265
• 摩尔折射率: 109.3683 cm^3
• 极化性: 36.838207 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 7.5639086
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5257547
• LogD (pH = 7.4): 1.3132281

Provided by Chembridge

• Log P: 1.63
• LOG S: -3.1
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2