N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 831049
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1nc2c(c(=O)[nH]1)scc2)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C17H16N6O2S/c1-22-6-3-4-13(22)11-8-12(21-20-11)17(25)23(2)9-14-18-10-5-7-26-15(10)16(24)19-14/h3-8H,9H2,1-2H3,(H,20,21)(H,18,19,24)
• InChIKey: DWGSOYUFEXVJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-(1-methylpyrrol-2-yl)-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.815109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1394378
• LogD (pH = 7.4): 1.1248125
• Log P: 1.1397113
• 摩尔折射率: 100.5126 cm^3
• 极化性: 37.03224 Å^3
• 极化表面积: 95.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.87
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4