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

• ChemBase编号: 512191
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: N1(C(=O)c2c[nH]nc2)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C21H21N5O2S/c1-14-19(12-23-20(27)5-4-17-3-2-8-29-17)18-6-7-26(13-16(18)9-22-14)21(28)15-10-24-25-11-15/h2-5,8-11H,6-7,12-13H2,1H3,(H,23,27)(H,24,25)/b5-4+
• InChIKey: XVEBUBUEKFCHCK-SNAWJCMRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.963267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2995803
• LogD (pH = 7.4): 1.4665601
• Log P: 1.47041
• 摩尔折射率: 114.1973 cm^3
• 极化性: 41.904278 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.84
• LOG S: -5.6
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5