N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 391083
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C18H21N5O2/c1-9-5-6-14-17(10(9)2)23-15(22-14)8-19-16(24)7-13-11(3)20-12(4)21-18(13)25/h5-6H,7-8H2,1-4H3,(H,19,24)(H,22,23)(H,20,21,25)
• InChIKey: MQZNSDNUOMRBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• 别名: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.216946
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.29463044
• LogD (pH = 7.4): 0.72414446
• Log P: 0.7403401
• 摩尔折射率: 95.4437 cm^3
• 极化性: 36.914776 Å^3
• 极化表面积: 99.24 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: 3
• Log P: 1.49
• LOG S: -2.95
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4