N-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 658498
• 分子式: C21H28N6OS
• 平均质量: 412.55162
• 单一同位素质量: 412.20453055
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1cccs1)CCN(CC)CC
• InChI: InChI=1S/C21H28N6OS/c1-5-25(6-2)12-13-26(7-3)20(28)17-15-23-27(16(17)4)21-22-11-10-18(24-21)19-9-8-14-29-19/h8-11,14-15H,5-7,12-13H2,1-4H3
• InChIKey: IDSSNBQHDITEGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.003981947
• LogD (pH = 7.4): 1.5914783
• Log P: 3.211186
• 摩尔折射率: 118.9705 cm^3
• 极化性: 45.43207 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.72
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5