N-{[7-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 671928
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4oc(cc4)COC)c(nc3)C)CC2)c(cc([nH]1)C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C24H28N4O4/c1-14-9-15(2)27-22(14)24(30)28-8-7-19-17(12-28)10-25-16(3)20(19)11-26-23(29)21-6-5-18(32-21)13-31-4/h5-6,9-10,27H,7-8,11-13H2,1-4H3,(H,26,29)
• InChIKey: VLGFNSFLCZTKQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-({7-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.763339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1461878
• LogD (pH = 7.4): 1.3143066
• Log P: 1.3169795
• 摩尔折射率: 122.537 cm^3
• 极化性: 45.19643 Å^3
• 极化表面积: 100.46 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: 2
• Log P: 1.68
• LOG S: -6.32
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 5