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

• ChemBase编号: 314334
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C18H20N4O3/c1-10-15(18(24)21-11(2)20-10)8-17(23)19-9-13-6-12-7-14(25-3)4-5-16(12)22-13/h4-7,22H,8-9H2,1-3H3,(H,19,23)(H,20,21,24)
• InChIKey: BAYUQVLBRAULSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2171955
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.21507134
• LogD (pH = 7.4): 0.2093521
• Log P: 0.21516457
• 摩尔折射率: 94.551 cm^3
• 极化性: 36.79032 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.34
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5