2-oxo-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-N-[1-(thiophen-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 816508
• 分子式: C24H24N4O2S
• 平均质量: 432.53796
• 单一同位素质量: 432.16199703
• SMILES: c1(c(=O)[nH]c(cc1)CN1Cc2c(c3c([nH]2)cccc3)CC1)C(=O)NC(c1sccc1)C
• Canonical SMILES: CC(c1cccs1)NC(=O)c1ccc([nH]c1=O)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H24N4O2S/c1-15(22-7-4-12-31-22)25-23(29)19-9-8-16(26-24(19)30)13-28-11-10-18-17-5-2-3-6-20(17)27-21(18)14-28/h2-9,12,15,27H,10-11,13-14H2,1H3,(H,25,29)(H,26,30)
• InChIKey: USSDYXHNJREBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-N-[1-(thiophen-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-oxo-6-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-N-[1-(thiophen-2-yl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 2-oxo-6-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylmethyl)-N-[1-(2-thienyl)ethyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.164848
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3527458
• LogD (pH = 7.4): 2.713862
• Log P: 2.721802
• 摩尔折射率: 124.7356 cm^3
• 极化性: 47.79409 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.14
• LOG S: -5.99
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 5