2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase编号: 852325
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(c(n(c1CCCC2=O)CCCC)C)CC(=O)NCc1ncncc1
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)NCc1ccncn1
• InChI: InChI=1S/C20H26N4O2/c1-3-4-10-24-14(2)16(20-17(24)6-5-7-18(20)25)11-19(26)22-12-15-8-9-21-13-23-15/h8-9,13H,3-7,10-12H2,1-2H3,(H,22,26)
• InChIKey: MBZMRWIPXXXWHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(1-butyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(4-pyrimidinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.987881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8091322
• LogD (pH = 7.4): 1.8091549
• Log P: 1.8091552
• 摩尔折射率: 101.8182 cm^3
• 极化性: 38.313812 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -4.67
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5