N-({3-methyl-7-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide

• ChemBase编号: 575300
• 分子式: C26H26N4O3S
• 平均质量: 474.57464
• 单一同位素质量: 474.17256171
• SMILES: C1(=O)NC(CC(=O)N2Cc3c(c(CNC(=O)Cc4sccc4)c(nc3)C)CC2)c2c1cccc2
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C26H26N4O3S/c1-16-22(14-28-24(31)11-18-5-4-10-34-18)19-8-9-30(15-17(19)13-27-16)25(32)12-23-20-6-2-3-7-21(20)26(33)29-23/h2-7,10,13,23H,8-9,11-12,14-15H2,1H3,(H,28,31)(H,29,33)
• InChIKey: MWABZSMULQWZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-({3-methyl-7-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide
• 别名: N-({3-methyl-7-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.173699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4130199
• LogD (pH = 7.4): 1.5811839
• Log P: 1.5838577
• 摩尔折射率: 130.5433 cm^3
• 极化性: 49.40716 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -5.85
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6