N-methyl-2-oxo-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 519243
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1nc2c(c(=O)[nH]1)scc2)C
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C18H18N4O3S/c1-22(9-14-19-13-6-7-26-15(13)17(24)21-14)18(25)11-8-10-4-2-3-5-12(10)20-16(11)23/h6-8H,2-5,9H2,1H3,(H,20,23)(H,19,21,24)
• InChIKey: NHBOIAIZDIVDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-methyl-2-oxo-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.962897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5807396
• LogD (pH = 7.4): 0.5707916
• Log P: 0.58096457
• 摩尔折射率: 100.8798 cm^3
• 极化性: 36.318863 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.36
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 3