N-(pyrimidin-4-ylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 712084
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1ncncc1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1ccncn1)C
• InChI: InChI=1S/C22H30N4O2/c1-14(2)12-26-15(3)17(21-18(26)9-22(4,5)10-19(21)27)8-20(28)24-11-16-6-7-23-13-25-16/h6-7,13-14H,8-12H2,1-5H3,(H,24,28)
• InChIKey: CJUSTRGYLMCIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyrimidin-4-ylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-(pyrimidin-4-ylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: 2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(4-pyrimidinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.092501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3166027
• LogD (pH = 7.4): 2.3166254
• Log P: 2.3166256
• 摩尔折射率: 110.7125 cm^3
• 极化性: 41.993217 Å^3
• 极化表面积: 76.88 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.92
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5