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

• ChemBase编号: 688228
• 分子式: C21H20N4O2S2
• 平均质量: 424.5391
• 单一同位素质量: 424.1027679
• SMILES: N1(C(=O)c2scnc2)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1scnc1)/C=C/c1cccs1
• InChI: InChI=1S/C21H20N4O2S2/c1-14-18(10-24-20(26)5-4-16-3-2-8-28-16)17-6-7-25(12-15(17)9-23-14)21(27)19-11-22-13-29-19/h2-5,8-9,11,13H,6-7,10,12H2,1H3,(H,24,26)/b5-4+
• InChIKey: VOCYQTBOXLZVKS-SNAWJCMRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.637991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7866588
• LogD (pH = 7.4): 1.9547852
• Log P: 1.9574581
• 摩尔折射率: 115.5024 cm^3
• 极化性: 42.900932 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -5.76
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5