N-[(3-methyl-7-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(methylsulfanyl)benzamide

• ChemBase编号: 752745
• 分子式: C26H27N5OS2
• 平均质量: 489.65548
• 单一同位素质量: 489.16570251
• SMILES: n1(c2nccs2)c(CN2Cc3c(c(CNC(=O)c4c(SC)cccc4)c(nc3)C)CC2)ccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C26H27N5OS2/c1-18-23(15-29-25(32)22-7-3-4-8-24(22)33-2)21-9-12-30(16-19(21)14-28-18)17-20-6-5-11-31(20)26-27-10-13-34-26/h3-8,10-11,13-14H,9,12,15-17H2,1-2H3,(H,29,32)
• InChIKey: QWONCWLWRZNZBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-7-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-[(3-methyl-7-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]-2-(methylsulfanyl)benzamide
• 别名: N-[(3-methyl-7-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.373383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4524512
• LogD (pH = 7.4): 4.0189433
• Log P: 4.2442713
• 摩尔折射率: 150.6157 cm^3
• 极化性: 53.10637 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6