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

• ChemBase编号: 555649
• 分子式: C21H22N4O3S
• 平均质量: 410.48938
• 单一同位素质量: 410.14126158
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4occc4)c(nc3)C)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C)C
• InChI: InChI=1S/C21H22N4O3S/c1-12-17(10-23-20(26)18-5-4-8-28-18)16-6-7-25(11-15(16)9-22-12)21(27)19-13(2)24-14(3)29-19/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,23,26)
• InChIKey: GGDDWJSSEXQKIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.93731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68311983
• LogD (pH = 7.4): 0.85132676
• Log P: 0.8540008
• 摩尔折射率: 110.2899 cm^3
• 极化性: 40.935165 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -5.38
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4