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

• ChemBase编号: 456766
• 分子式: C23H24N4O2S2
• 平均质量: 452.59226
• 单一同位素质量: 452.13406803
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)/C=C/c4sccc4)c(nc3)C)CC2)c(nc(s1)C)C
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C23H24N4O2S2/c1-14-20(12-25-21(28)7-6-18-5-4-10-30-18)19-8-9-27(13-17(19)11-24-14)23(29)22-15(2)26-16(3)31-22/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,25,28)/b7-6+
• InChIKey: PTPMDHPKEDBQDO-VOTSOKGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.737055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0410094
• LogD (pH = 7.4): 2.209219
• Log P: 2.211893
• 摩尔折射率: 124.5346 cm^3
• 极化性: 46.408474 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: 2.83
• LOG S: -6.8
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5