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

• ChemBase编号: 778062
• 分子式: C22H23N5O2S2
• 平均质量: 453.58032
• 单一同位素质量: 453.129317
• SMILES: N1(C(=O)Cc2cscc2)Cc2c(c(CNC(=O)CSc3ncccn3)c(nc2)C)CC1
• Canonical SMILES: O=C(CSc1ncccn1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1cscc1
• InChI: InChI=1S/C22H23N5O2S2/c1-15-19(11-26-20(28)14-31-22-23-5-2-6-24-22)18-3-7-27(12-17(18)10-25-15)21(29)9-16-4-8-30-13-16/h2,4-6,8,10,13H,3,7,9,11-12,14H2,1H3,(H,26,28)
• InChIKey: UONJVBKPBKKUOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.483175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2303524
• LogD (pH = 7.4): 1.3985792
• Log P: 1.4012537
• 摩尔折射率: 123.3767 cm^3
• 极化性: 46.76003 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: 2.16
• LOG S: -5.05
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7