N-methyl-2-oxo-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 511886
• 分子式: C20H16N4O3S
• 平均质量: 392.43104
• 单一同位素质量: 392.09431139
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(Cc1nc2c(c(=O)[nH]1)scc2)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]c1=O)c1ccccc1)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C20H16N4O3S/c1-24(11-16-21-15-9-10-28-17(15)19(26)23-16)20(27)13-7-8-14(22-18(13)25)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,22,25)(H,21,23,26)
• InChIKey: YZXQXVKXSBYDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-methyl-2-oxo-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.9369955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9298499
• LogD (pH = 7.4): 0.9192227
• Log P: 0.9300699
• 摩尔折射率: 109.139 cm^3
• 极化性: 39.302013 Å^3
• 极化表面积: 90.87 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: 0.76
• LOG S: -2.71
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 4