6,6-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 638119
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: N1C(=O)C(SCC1C(=O)NCc1c(N2CCN(CC2)C)nccc1)(C)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C18H27N5O2S/c1-18(2)17(25)21-14(12-26-18)16(24)20-11-13-5-4-6-19-15(13)23-9-7-22(3)8-10-23/h4-6,14H,7-12H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: FQQWUEVTKMWYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: 6,6-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-5-oxothiomorpholine-3-carboxamide
• 别名: 6,6-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.017835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4550982
• LogD (pH = 7.4): 0.23108701
• Log P: 0.54037684
• 摩尔折射率: 105.0809 cm^3
• 极化性: 40.075184 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.22
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4