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

• ChemBase编号: 529448
• 分子式: C24H26N4O2S2
• 平均质量: 466.61884
• 单一同位素质量: 466.14971809
• SMILES: N1(C(=O)CCc2c(ncs2)C)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1scnc1C)/C=C/c1cccs1
• InChI: InChI=1S/C24H26N4O2S2/c1-16-21(13-26-23(29)7-5-19-4-3-11-31-19)20-9-10-28(14-18(20)12-25-16)24(30)8-6-22-17(2)27-15-32-22/h3-5,7,11-12,15H,6,8-10,13-14H2,1-2H3,(H,26,29)/b7-5+
• InChIKey: GOVDFWJNKDIQDW-FNORWQNLSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -6.45

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.156852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3424087
• LogD (pH = 7.4): 2.5108848
• Log P: 2.5135624
• 摩尔折射率: 128.9003 cm^3
• 极化性: 48.516773 Å^3
• 极化表面积: 75.19 Å^2