1-(3-{[4-(pyridin-2-yl)piperazin-1-yl]sulfonyl}phenyl)-3-(1,3-thiazol-2-yl)urea

• ChemBase编号: 5451
• 分子式: C19H20N6O3S2
• 平均质量: 444.5305
• 单一同位素质量: 444.10383053
• SMILES: n1c(N2CCN(S(=O)(=O)c3cccc(NC(=O)Nc4nccs4)c3)CC2)cccc1
• Canonical SMILES: O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)
• InChIKey: NJPVZSIGDRLLTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(pyridin-2-yl)piperazin-1-yl]sulfonyl}phenyl)-3-(1,3-thiazol-2-yl)urea
• IUPAC传统名: 1-{3-[4-(pyridin-2-yl)piperazin-1-ylsulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea
• 别名: 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea

登记号

• PubChem SID: 99444288; 160968879
• PubChem CID: 12087505

理论计算性质

JChem

• Acid pKa: 10.098179
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7635112
• LogD (pH = 7.4): 2.5874047
• Log P: 2.6301057
• 摩尔折射率: 117.391 cm^3
• 极化性: 43.708996 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.78
• LOG S: -3.42
• 溶解度: 1.70e-01 g/l

详细说明

DrugBank - DB07817

Drug information: experimental