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)thiophene-2-carboxamide

• ChemBase编号: 781020
• 分子式: C25H24N4O3S
• 平均质量: 460.54806
• 单一同位素质量: 460.15691165
• SMILES: C1(=O)NC(CC(=O)N2Cc3c(c(CNC(=O)c4sccc4)c(nc3)C)CC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cccs1)C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C25H24N4O3S/c1-15-20(13-27-25(32)22-7-4-10-33-22)17-8-9-29(14-16(17)12-26-15)23(30)11-21-18-5-2-3-6-19(18)24(31)28-21/h2-7,10,12,21H,8-9,11,13-14H2,1H3,(H,27,32)(H,28,31)
• InChIKey: AJDKFDPMDPSYCH-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)thiophene-2-carboxamide
• 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)thiophene-2-carboxamide
• 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-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.844589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4328735
• LogD (pH = 7.4): 1.6010189
• Log P: 1.6036923
• 摩尔折射率: 126.4919 cm^3
• 极化性: 47.376335 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -6.13
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5