5-chloro-2-({4-[5-(pyridin-4-yl)pyrimidine-2-carbonyl]piperazin-1-yl}sulfonyl)-1H-indole

• ChemBase编号: 4228
• 分子式: C22H19ClN6O3S
• 平均质量: 482.94266
• 单一同位素质量: 482.09278718
• SMILES: Clc1cc2c([nH]c(c2)S(=O)(=O)N2CCN(CC2)C(=O)c2ncc(cn2)c2ccncc2)cc1
• Canonical SMILES: Clc1ccc2c(c1)cc([nH]2)S(=O)(=O)N1CCN(CC1)C(=O)c1ncc(cn1)c1ccncc1
• InChI: InChI=1S/C22H19ClN6O3S/c23-18-1-2-19-16(11-18)12-20(27-19)33(31,32)29-9-7-28(8-10-29)22(30)21-25-13-17(14-26-21)15-3-5-24-6-4-15/h1-6,11-14,27H,7-10H2
• InChIKey: NSAQIPHWHHJZTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-({4-[5-(pyridin-4-yl)pyrimidine-2-carbonyl]piperazin-1-yl}sulfonyl)-1H-indole
• IUPAC传统名: 5-chloro-2-{4-[5-(pyridin-4-yl)pyrimidine-2-carbonyl]piperazin-1-ylsulfonyl}-1H-indole
• 别名: 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE

登记号

• PubChem SID: 46508815; 160967660
• PubChem CID: 5326879

理论计算性质

JChem

• Acid pKa: 9.630734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8080988
• LogD (pH = 7.4): 1.8317314
• Log P: 1.8342584
• 摩尔折射率: 123.4502 cm^3
• 极化性: 50.03358 Å^3
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.96
• LOG S: -3.82
• 溶解度: 7.35e-02 g/l

详细说明

DrugBank - DB04673

Drug information: experimental