N-(5-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}thiophen-2-yl)acetamide

• ChemBase编号: 489504
• 分子式: C23H22N4OS
• 平均质量: 402.51198
• 单一同位素质量: 402.15143234
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1sc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H22N4OS/c1-15(28)25-21-10-9-16(29-21)14-27-13-11-18-17-6-2-3-7-19(17)26-22(18)23(27)20-8-4-5-12-24-20/h2-10,12,23,26H,11,13-14H2,1H3,(H,25,28)
• InChIKey: XFPJIZFSFDPUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}thiophen-2-yl)acetamide
• IUPAC传统名: N-(5-{[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}thiophen-2-yl)acetamide
• 别名: N-(5-{[1-(2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.175685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6996553
• LogD (pH = 7.4): 3.8128607
• Log P: 3.814584
• 摩尔折射率: 116.0785 cm^3
• 极化性: 45.447914 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.93
• LOG S: -5.22
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4