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

• ChemBase编号: 528676
• 分子式: C22H22N4O2S3
• 平均质量: 470.63068
• 单一同位素质量: 470.09048896
• SMILES: c1(nc(sc1)SC)C(=O)N1Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)/C=C/c1cccs1)C
• InChI: InChI=1S/C22H22N4O2S3/c1-14-18(11-24-20(27)6-5-16-4-3-9-30-16)17-7-8-26(12-15(17)10-23-14)21(28)19-13-31-22(25-19)29-2/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,24,27)/b6-5+
• InChIKey: RAPCVYVOCSULBK-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({3-methyl-7-[2-(methylsulfanyl)-1,3-thiazole-4-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-[2-(methylsulfanyl)-1,3-thiazole-4-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-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.6315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3525422
• LogD (pH = 7.4): 3.5206633
• Log P: 3.5233362
• 摩尔折射率: 127.5785 cm^3
• 极化性: 47.81024 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.99
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5