N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-2-(4-{thieno[3,2-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 648820
• 分子式: C19H21N7OS
• 平均质量: 395.48134
• 单一同位素质量: 395.15282933
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)Cn1ncc(c2c3sccc3ncn2)c1
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)Cn1ncc(c1)c1ncnc2c1scc2)C
• InChI: InChI=1S/C19H21N7OS/c1-4-13-14(5-2)24-25(3)19(13)23-16(27)10-26-9-12(8-22-26)17-18-15(6-7-28-18)20-11-21-17/h6-9,11H,4-5,10H2,1-3H3,(H,23,27)
• InChIKey: IRFAKGLKGOSYOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-2-(4-{thieno[3,2-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(4,5-diethyl-2-methylpyrazol-3-yl)-2-(4-{thieno[3,2-d]pyrimidin-4-yl}pyrazol-1-yl)acetamide
• 别名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-2-(4-thieno[3,2-d]pyrimidin-4-yl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.536647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.991408
• LogD (pH = 7.4): 2.9918725
• Log P: 2.9918787
• 摩尔折射率: 130.7372 cm^3
• 极化性: 42.741535 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.9
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6