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

• ChemBase编号: 582455
• 分子式: C20H19N5O2S2
• 平均质量: 425.52716
• 单一同位素质量: 425.09801687
• SMILES: N1(C(=O)c2nsnc2)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1nsnc1
• InChI: InChI=1S/C20H19N5O2S2/c1-13-17(10-22-19(26)5-4-15-3-2-8-28-15)16-6-7-25(12-14(16)9-21-13)20(27)18-11-23-29-24-18/h2-5,8-9,11H,6-7,10,12H2,1H3,(H,22,26)/b5-4+
• InChIKey: YQIVOPSUNSLLJM-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[3-methyl-7-(1,2,5-thiadiazole-3-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-(1,2,5-thiadiazole-3-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-(1,2,5-thiadiazol-3-ylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(2-thienyl)acrylamide

理论计算性质

JChem

• 摩尔折射率: 114.9141 cm^3
• 极化性: 42.094727 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.416051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7637339
• LogD (pH = 7.4): 1.9318551
• Log P: 1.934528

Provided by Chembridge

• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.53