2-(3-acetyl-1H-indol-1-yl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]butanamide

• ChemBase编号: 416104
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCc1[nH]c(=O)cc(n1)C)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H22N4O3/c1-4-16(20(27)21-10-18-22-12(2)9-19(26)23-18)24-11-15(13(3)25)14-7-5-6-8-17(14)24/h5-9,11,16H,4,10H2,1-3H3,(H,21,27)(H,22,23,26)
• InChIKey: NWKIRAFJAZJKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]butanamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]butanamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 9.11143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.233548
• LogD (pH = 7.4): 1.2262546
• Log P: 1.2336526
• 摩尔折射率: 102.8751 cm^3
• 极化性: 39.85989 Å^3
• 极化表面积: 92.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.66
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 6