N-({3-methyl-7-[2-(naphthalen-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 340519
• 分子式: C28H27N5O2S
• 平均质量: 497.61128
• 单一同位素质量: 497.18854613
• SMILES: N1(C(=O)Cc2c3c(ccc2)cccc3)Cc2c(c(CNC(=O)CSc3ncccn3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1cccc2c1cccc2)CSc1ncccn1
• InChI: InChI=1S/C28H27N5O2S/c1-19-25(16-32-26(34)18-36-28-29-11-5-12-30-28)24-10-13-33(17-22(24)15-31-19)27(35)14-21-8-4-7-20-6-2-3-9-23(20)21/h2-9,11-12,15H,10,13-14,16-18H2,1H3,(H,32,34)
• InChIKey: YYBZIRRCRNASKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(naphthalen-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-({3-methyl-7-[2-(naphthalen-1-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{[3-methyl-7-(1-naphthylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.644038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4393873
• LogD (pH = 7.4): 2.607614
• Log P: 2.6102886
• 摩尔折射率: 142.7211 cm^3
• 极化性: 55.58967 Å^3
• 极化表面积: 88.08 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: 3.69
• LOG S: -6.16
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7