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

• ChemBase编号: 636587
• 分子式: C25H25N5O4S
• 平均质量: 491.5621
• 单一同位素质量: 491.16272531
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)Cc2c(c(CNC(=O)CSc3ncccn3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)OCCO2)CSc1ncccn1
• InChI: InChI=1S/C25H25N5O4S/c1-16-20(13-29-23(31)15-35-25-26-6-2-7-27-25)19-5-8-30(14-18(19)12-28-16)24(32)17-3-4-21-22(11-17)34-10-9-33-21/h2-4,6-7,11-12H,5,8-10,13-15H2,1H3,(H,29,31)
• InChIKey: MCKAQRQVWAYJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-dihydro-1,4-benzodioxine-6-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-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{[7-(2,3-dihydro-1,4-benzodioxin-6-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: 14.394167
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9829016
• LogD (pH = 7.4): 1.1511048
• Log P: 1.1537789
• 摩尔折射率: 133.1769 cm^3
• 极化性: 50.37184 Å^3
• 极化表面积: 106.54 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: 7
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.19
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 6