1-[4-(pyrimidin-2-yl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 839919
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H25N5O/c1-14-5-6-15(2)20-19(14)17(16(3)24-20)13-18(27)25-9-11-26(12-10-25)21-22-7-4-8-23-21/h4-8,24H,9-13H2,1-3H3
• InChIKey: RHHRCCKBFJGGKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyrimidin-2-yl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(pyrimidin-2-yl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,4,7-trimethyl-3-{2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.964773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0679655
• LogD (pH = 7.4): 3.0700583
• Log P: 3.070085
• 摩尔折射率: 108.4587 cm^3
• 极化性: 41.297245 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.74
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3