N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 364645
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1c(=O)[nH]cnc1)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2cnc[nH]c2=O)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-13-8-16(10-24-21(27)18-11-23-12-25-22(18)28)20-17(9-13)14(2)19(26-20)15-6-4-3-5-7-15/h3-9,11-12,26H,10H2,1-2H3,(H,24,27)(H,23,25,28)
• InChIKey: FAQXIOVNSSLZDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.154396
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8634045
• LogD (pH = 7.4): 2.8567905
• Log P: 2.8634982
• 摩尔折射率: 108.4476 cm^3
• 极化性: 43.252377 Å^3
• 极化表面积: 86.35 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: 3
• 质子供体: 3
• Log P: 2.14
• LOG S: -3.74
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4