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

• ChemBase编号: 364516
• 分子式: C25H23N5O3S
• 平均质量: 473.54682
• 单一同位素质量: 473.15216062
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)CSc4ncccn4)c(nc3)C)CC2)oc2c(c1)cccc2
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc2c(o1)cccc2)CSc1ncccn1
• InChI: InChI=1S/C25H23N5O3S/c1-16-20(13-29-23(31)15-34-25-26-8-4-9-27-25)19-7-10-30(14-18(19)12-28-16)24(32)22-11-17-5-2-3-6-21(17)33-22/h2-6,8-9,11-12H,7,10,13-15H2,1H3,(H,29,31)
• InChIKey: DEDRBPOHLSOSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1-benzofuran-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[7-(1-benzofuran-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{[7-(1-benzofuran-2-ylcarbonyl)-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: 14.446329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5488961
• LogD (pH = 7.4): 1.7170969
• Log P: 1.7197709
• 摩尔折射率: 130.9381 cm^3
• 极化性: 50.412567 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -5.9
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6