N-({7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(1H-imidazol-1-yl)acetamide

• ChemBase编号: 487847
• 分子式: C26H28ClN5O2
• 平均质量: 477.98582
• 单一同位素质量: 477.19315284
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)Cc2c(c(CNC(=O)Cn3cncc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cn1cncc1)NCc1c(C)ncc2c1CCN(C2)C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C26H28ClN5O2/c1-18-23(14-30-24(33)16-31-12-10-28-17-31)22-7-11-32(15-19(22)13-29-18)25(34)26(8-2-9-26)20-3-5-21(27)6-4-20/h3-6,10,12-13,17H,2,7-9,11,14-16H2,1H3,(H,30,33)
• InChIKey: GZVKMRSNTVFQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-({7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(imidazol-1-yl)acetamide
• 别名: N-[(7-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.731761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6430932
• LogD (pH = 7.4): 2.2756891
• Log P: 2.3377469
• 摩尔折射率: 131.2847 cm^3
• 极化性: 50.276295 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.54
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6