2-(1H-indol-3-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 514467
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(N2CCN(C(=O)Cc3c[nH]c4c3cccc4)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N5O2/c1-26-17-6-7-20-19(22-17)24-10-8-23(9-11-24)18(25)12-14-13-21-16-5-3-2-4-15(14)16/h2-7,13,21H,8-12H2,1H3
• InChIKey: DBJYQTOSOCRVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 3-{2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.233091
• LogD (pH = 7.4): 2.2798352
• Log P: 2.2804673
• 摩尔折射率: 100.0033 cm^3
• 极化性: 38.51865 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.17
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4