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

• ChemBase编号: 561494
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1nc2c(c(=O)[nH]1)scc2)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C17H15N5O3S/c1-9-3-4-13(25-9)11-7-12(21-20-11)17(24)22(2)8-14-18-10-5-6-26-15(10)16(23)19-14/h3-7H,8H2,1-2H3,(H,20,21)(H,18,19,23)
• InChIKey: NMVIAKIHWALBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methylfuran-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-(5-methylfuran-2-yl)-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(5-methyl-2-furyl)-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: 8.4881735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1754684
• LogD (pH = 7.4): 1.1433496
• Log P: 1.1759579
• 摩尔折射率: 98.5202 cm^3
• 极化性: 36.24449 Å^3
• 极化表面积: 103.59 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: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.41
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 4