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

• ChemBase编号: 751772
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)Cc2c(c(CNC(=O)c3nccnc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cnccn1)C)OC
• InChI: InChI=1S/C25H27N5O4/c1-16-21(13-29-25(32)22-14-26-7-8-27-22)20-6-9-30(15-18(20)12-28-16)24(31)11-17-10-19(33-2)4-5-23(17)34-3/h4-5,7-8,10,12,14H,6,9,11,13,15H2,1-3H3,(H,29,32)
• InChIKey: WVBNLNMFOMIUNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.433084
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.1925975
• LogD (pH = 7.4): 0.36074173
• Log P: 0.36341542
• 摩尔折射率: 126.1663 cm^3
• 极化性: 48.01119 Å^3
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.5
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 5