N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carboxamide

• ChemBase编号: 457047
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12c([nH]c3c1cc(C(=O)NCCc1nc([nH]c(=O)c1)C)cc3)CCSC2
• Canonical SMILES: O=C(c1ccc2c(c1)c1CSCCc1[nH]2)NCCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C19H20N4O2S/c1-11-21-13(9-18(24)22-11)4-6-20-19(25)12-2-3-16-14(8-12)15-10-26-7-5-17(15)23-16/h2-3,8-9,23H,4-7,10H2,1H3,(H,20,25)(H,21,22,24)
• InChIKey: ZXDSWUYPWVWRHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carboxamide
• IUPAC传统名: N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carboxamide
• 别名: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxamide

理论计算性质

JChem

• Acid pKa: 9.288231
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.869297
• LogD (pH = 7.4): 0.8644371
• Log P: 0.8693788
• 摩尔折射率: 105.2784 cm^3
• 极化性: 39.993534 Å^3
• 极化表面积: 86.35 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: 3
• 质子供体: 3
• Log P: 0.73
• LOG S: -2.51
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4