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

• ChemBase编号: 411601
• 分子式: C25H25N5O2S
• 平均质量: 459.5633
• 单一同位素质量: 459.17289607
• SMILES: N1(C(=O)/C=C/c2ccccc2)Cc2c(c(CNC(=O)CSc3ncccn3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1ccccc1)CSc1ncccn1
• InChI: InChI=1S/C25H25N5O2S/c1-18-22(15-29-23(31)17-33-25-26-11-5-12-27-25)21-10-13-30(16-20(21)14-28-18)24(32)9-8-19-6-3-2-4-7-19/h2-9,11-12,14H,10,13,15-17H2,1H3,(H,29,31)/b9-8+
• InChIKey: IRSSZFFVDIFAOC-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.606613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9750255
• LogD (pH = 7.4): 2.14323
• Log P: 2.1459038
• 摩尔折射率: 131.9652 cm^3
• 极化性: 49.755726 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: 1.89
• LOG S: -6.03
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7