1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 347984
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H24N6O/c28-20(15-25-10-12-26(13-11-25)21-22-7-3-8-23-21)27-9-6-19-17(14-27)16-4-1-2-5-18(16)24-19/h1-5,7-8,24H,6,9-15H2
• InChIKey: FDZIUIWKCSOAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.514243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57151824
• LogD (pH = 7.4): 1.3294683
• Log P: 1.356501
• 摩尔折射率: 109.8438 cm^3
• 极化性: 42.325058 Å^3
• 极化表面积: 68.36 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.35
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3