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

• ChemBase编号: 500082
• 分子式: C25H24FN5O2S
• 平均质量: 477.5537632
• 单一同位素质量: 477.16347425
• SMILES: N1(C(=O)/C(=C/c2ccccc2)/F)Cc2c(c(CNC(=O)CSc3ncccn3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)/C(=C/c1ccccc1)/F)CSc1ncccn1
• InChI: InChI=1S/C25H24FN5O2S/c1-17-21(14-30-23(32)16-34-25-27-9-5-10-28-25)20-8-11-31(15-19(20)13-29-17)24(33)22(26)12-18-6-3-2-4-7-18/h2-7,9-10,12-13H,8,11,14-16H2,1H3,(H,30,32)/b22-12-
• InChIKey: JUJKUIQBWVCIDX-UUYOSTAYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.145159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9026388
• LogD (pH = 7.4): 2.0708394
• Log P: 2.0735135
• 摩尔折射率: 132.1681 cm^3
• 极化性: 49.464054 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: 2.64
• LOG S: -5.91
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7