N-[(7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 371287
• 分子式: C22H21N5O2S2
• 平均质量: 451.56444
• 单一同位素质量: 451.11366694
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(c(CNC(=O)Cc3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C22H21N5O2S2/c1-14-18(11-24-20(28)9-16-3-2-7-30-16)17-4-5-26(12-15(17)10-23-14)21(29)19-13-27-6-8-31-22(27)25-19/h2-3,6-8,10,13H,4-5,9,11-12H2,1H3,(H,24,28)
• InChIKey: IITRYWXKGWPYSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]-2-(thiophen-2-yl)acetamide
• 别名: N-{[7-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.846009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.676146
• LogD (pH = 7.4): 1.8443155
• Log P: 1.846989
• 摩尔折射率: 131.898 cm^3
• 极化性: 45.10476 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -5.87
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5