N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]quinoline-8-sulfonamide

• ChemBase编号: 645618
• 分子式: C21H25N5O2S2
• 平均质量: 443.5855
• 单一同位素质量: 443.14496707
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)CNS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C21H25N5O2S2/c1-29-21-23-11-17(12-24-21)15-26-10-4-5-16(14-26)13-25-30(27,28)19-8-2-6-18-7-3-9-22-20(18)19/h2-3,6-9,11-12,16,25H,4-5,10,13-15H2,1H3
• InChIKey: ZOBAVGHJBWXCPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]quinoline-8-sulfonamide
• IUPAC传统名: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]quinoline-8-sulfonamide
• 别名: N-[(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methyl]-8-quinolinesulfonamide

理论计算性质

JChem

• 极化性: 48.62895 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.5194025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.284709
• LogD (pH = 7.4): 2.4985695
• Log P: 2.5975368
• 摩尔折射率: 121.186 cm^3

Provided by Chembridge

• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.77