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

• ChemBase编号: 765483
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCc1cc(=O)[nH]cn1)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C19H20N4O3/c1-3-16(19(26)20-9-13-8-18(25)22-11-21-13)23-10-15(12(2)24)14-6-4-5-7-17(14)23/h4-8,10-11,16H,3,9H2,1-2H3,(H,20,26)(H,21,22,25)
• InChIKey: OWXDLMPWARDDCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4222765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95522195
• LogD (pH = 7.4): 0.95165557
• Log P: 0.9552919
• 摩尔折射率: 98.2261 cm^3
• 极化性: 38.01903 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: 0.42
• LOG S: -2.13
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 6