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

• ChemBase编号: 617331
• 分子式: C24H23N5O2S
• 平均质量: 445.53672
• 单一同位素质量: 445.157246
• SMILES: N1(C(=O)Cc2cscc2)Cc2c(c(CNC(=O)c3cc4nc[nH]c4cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)nc[nH]2)C)Cc1cscc1
• InChI: InChI=1S/C24H23N5O2S/c1-15-20(11-26-24(31)17-2-3-21-22(9-17)28-14-27-21)19-4-6-29(12-18(19)10-25-15)23(30)8-16-5-7-32-13-16/h2-3,5,7,9-10,13-14H,4,6,8,11-12H2,1H3,(H,26,31)(H,27,28)
• InChIKey: SRWUJPSSYVYHQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(thiophen-3-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-({3-methyl-7-[2-(thiophen-3-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{[3-methyl-7-(3-thienylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-benzimidazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -5.84
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.5265597
• LogD (pH = 7.4): 1.790842
• Log P: 1.7949526
• 摩尔折射率: 123.942 cm^3
• 极化性: 47.700024 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.757364
• 质子受体: 4