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

• ChemBase编号: 570721
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: N1(C(=O)CCOc2ccccc2)Cc2c(c(CNC(=O)CSc3ncccn3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)CCOc1ccccc1)CSc1ncccn1
• InChI: InChI=1S/C25H27N5O3S/c1-18-22(15-29-23(31)17-34-25-26-10-5-11-27-25)21-8-12-30(16-19(21)14-28-18)24(32)9-13-33-20-6-3-2-4-7-20/h2-7,10-11,14H,8-9,12-13,15-17H2,1H3,(H,29,31)
• InChIKey: XPAXKCBVPLJCNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.586506
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3694866
• LogD (pH = 7.4): 1.5377138
• Log P: 1.5403882
• 摩尔折射率: 132.2105 cm^3
• 极化性: 50.61252 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -5.07
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 9