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

• ChemBase编号: 592902
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(C(=O)c1cc2nc([nH]c2cc1)CO)C
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N(Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C17H15N5O3S/c1-22(7-13-19-11-4-5-26-15(11)16(24)21-13)17(25)9-2-3-10-12(6-9)20-14(8-23)18-10/h2-6,23H,7-8H2,1H3,(H,18,20)(H,19,21,24)
• InChIKey: KZBXSVSIMMVQTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.95913
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.23930494
• LogD (pH = 7.4): 0.24051218
• Log P: 0.25096402
• 摩尔折射率: 97.7039 cm^3
• 极化性: 36.597385 Å^3
• 极化表面积: 110.68 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: 3
• Log P: -0.88
• LOG S: -2.45
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 4