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

• ChemBase编号: 609468
• 分子式: C27H25N5O2S
• 平均质量: 483.5847
• 单一同位素质量: 483.17289607
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)n1cccn1)/C=C/c1cccs1
• InChI: InChI=1S/C27H25N5O2S/c1-19-25(17-29-26(33)10-9-23-4-2-15-35-23)24-11-14-31(18-21(24)16-28-19)27(34)20-5-7-22(8-6-20)32-13-3-12-30-32/h2-10,12-13,15-16H,11,14,17-18H2,1H3,(H,29,33)/b10-9+
• InChIKey: QZRGHYMWTIDKMB-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.055533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0811913
• LogD (pH = 7.4): 3.2493708
• Log P: 3.2520444
• 摩尔折射率: 138.8716 cm^3
• 极化性: 52.135777 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -7.62
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6