N-({7-[5-(4-methoxyphenyl)furan-2-carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-methylpyrazine-2-carboxamide

• ChemBase编号: 775164
• 分子式: C28H27N5O4
• 平均质量: 497.54508
• 单一同位素质量: 497.20630437
• SMILES: N1(C(=O)c2oc(cc2)c2ccc(cc2)OC)Cc2c(c(CNC(=O)c3ncc(nc3)C)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cnc(cn1)C)C
• InChI: InChI=1S/C28H27N5O4/c1-17-12-31-24(15-29-17)27(34)32-14-23-18(2)30-13-20-16-33(11-10-22(20)23)28(35)26-9-8-25(37-26)19-4-6-21(36-3)7-5-19/h4-9,12-13,15H,10-11,14,16H2,1-3H3,(H,32,34)
• InChIKey: OEOGQDHFWIWHEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.781556
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1289718
• LogD (pH = 7.4): 1.2970916
• Log P: 1.2997646
• 摩尔折射率: 137.6478 cm^3
• 极化性: 53.00046 Å^3
• 极化表面积: 110.45 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: 7
• 质子供体: 1
• Log P: 3.28
• LOG S: -6.61
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 5