N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 530805
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1nc(cc(n1)C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H23N5O3/c1-4-27-8-7-24-16-6-5-14(10-15(16)23-19(24)26)18(25)20-11-17-21-12(2)9-13(3)22-17/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,20,25)(H,23,26)
• InChIKey: AGVLYKGJDSLBSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.4603578
• Log P: 1.4603635
• 摩尔折射率: 102.8485 cm^3
• 极化性: 37.863293 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.731262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4600607

Provided by Chembridge

• Log P: 1.18
• LOG S: -2.93
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2