N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 493794
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c12c(sc(c1C)C(=O)Nc1c(cnn1CCCC)C)ncn(c2=O)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1sc2c(c1C)c(=O)n(cn2)C)C
• InChI: InChI=1S/C17H21N5O2S/c1-5-6-7-22-14(10(2)8-19-22)20-15(23)13-11(3)12-16(25-13)18-9-21(4)17(12)24/h8-9H,5-7H2,1-4H3,(H,20,23)
• InChIKey: QSCLIVYHKWRVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.50428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9870083
• LogD (pH = 7.4): 2.9870396
• Log P: 2.987073
• 摩尔折射率: 111.4921 cm^3
• 极化性: 35.822453 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.74
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5