5-methyl-N-{[3-methyl-7-(4-phenylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 688693
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N1(C(=O)CCCc2ccccc2)Cc2c(c(CNC(=O)c3ncc(nc3)C)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cnc(cn1)C)C)CCCc1ccccc1
• InChI: InChI=1S/C26H29N5O2/c1-18-13-29-24(16-27-18)26(33)30-15-23-19(2)28-14-21-17-31(12-11-22(21)23)25(32)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,13-14,16H,6,9-12,15,17H2,1-2H3,(H,30,33)
• InChIKey: FCGTZWDBGHQADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[3-methyl-7-(4-phenylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{[3-methyl-7-(4-phenylbutanoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}pyrazine-2-carboxamide
• 别名: 5-methyl-N-{[3-methyl-7-(4-phenylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-pyrazinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.06
• LOG S: -6.17
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 127.0334 cm^3
• 极化性: 48.398354 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.781558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5284458
• LogD (pH = 7.4): 1.696592
• Log P: 1.6992655