5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 819210
• 分子式: C18H21N5OS2
• 平均质量: 387.52224
• 单一同位素质量: 387.11875232
• SMILES: n1(c2nc(c3sccc3)c(cn2)C)c(c(cn1)C(=O)NCCCSC)C
• Canonical SMILES: CSCCCNC(=O)c1cnn(c1C)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C18H21N5OS2/c1-12-10-20-18(22-16(12)15-6-4-9-26-15)23-13(2)14(11-21-23)17(24)19-7-5-8-25-3/h4,6,9-11H,5,7-8H2,1-3H3,(H,19,24)
• InChIKey: JAHIIHFBTQDHKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[3-(methylsulfanyl)propyl]pyrazole-4-carboxamide
• 别名: 5-methyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-N-[3-(methylthio)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.42009
• LogD (pH = 7.4): 3.4200988
• Log P: 3.420099
• 摩尔折射率: 108.6874 cm^3
• 极化性: 41.365055 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 3.12
• LOG S: -6.53
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6