5-{[2-methyl-4-(pyrimidin-4-yl)piperazin-1-yl]sulfonyl}isoquinoline

• ChemBase编号: 319076
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: S(=O)(=O)(N1C(CN(c2ncncc2)CC1)C)c1c2c(cncc2)ccc1
• Canonical SMILES: CC1CN(CCN1S(=O)(=O)c1cccc2c1ccnc2)c1ccncn1
• InChI: InChI=1S/C18H19N5O2S/c1-14-12-22(18-6-8-20-13-21-18)9-10-23(14)26(24,25)17-4-2-3-15-11-19-7-5-16(15)17/h2-8,11,13-14H,9-10,12H2,1H3
• InChIKey: AKDPXLNLYQPMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-methyl-4-(pyrimidin-4-yl)piperazin-1-yl]sulfonyl}isoquinoline
• IUPAC传统名: 5-[2-methyl-4-(pyrimidin-4-yl)piperazin-1-ylsulfonyl]isoquinoline
• 别名: 5-[(2-methyl-4-pyrimidin-4-ylpiperazin-1-yl)sulfonyl]isoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.436656
• LogD (pH = 7.4): 1.621221
• Log P: 1.624195
• 摩尔折射率: 100.2478 cm^3
• 极化性: 39.63284 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.98
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2