N-[(7-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 383619
• 分子式: C28H31N3O2S
• 平均质量: 473.62964
• 单一同位素质量: 473.21369825
• SMILES: c1(c2c(CN(CC2)Cc2ccc(C#CC(O)(C)C)cc2)cnc1C)CNC(=O)Cc1sccc1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H31N3O2S/c1-20-26(17-30-27(32)15-24-5-4-14-34-24)25-11-13-31(19-23(25)16-29-20)18-22-8-6-21(7-9-22)10-12-28(2,3)33/h4-9,14,16,33H,11,13,15,17-19H2,1-3H3,(H,30,32)
• InChIKey: XUDOHKBQQGFEMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(7-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]-2-(thiophen-2-yl)acetamide
• 别名: N-({7-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.701185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.438875
• LogD (pH = 7.4): 3.2040336
• Log P: 3.688184
• 摩尔折射率: 135.9913 cm^3
• 极化性: 52.5587 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -6.5
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8