3-(3-acetylphenyl)-1-methyl-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 424897
• 分子式: C24H24N4O2S
• 平均质量: 432.53796
• 单一同位素质量: 432.16199703
• SMILES: c12n(c(c(n1)C)CN1Cc3c(n(c(=O)c(c3)c3cc(C(=O)C)ccc3)C)CC1)ccs2
• Canonical SMILES: Cc1nc2n(c1CN1CCc3c(C1)cc(c(=O)n3C)c1cccc(c1)C(=O)C)ccs2
• InChI: InChI=1S/C24H24N4O2S/c1-15-22(28-9-10-31-24(28)25-15)14-27-8-7-21-19(13-27)12-20(23(30)26(21)3)18-6-4-5-17(11-18)16(2)29/h4-6,9-12H,7-8,13-14H2,1-3H3
• InChIKey: XHSXXDUYMDIXAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-acetylphenyl)-1-methyl-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-acetylphenyl)-1-methyl-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-acetylphenyl)-1-methyl-6-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.9946575
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.792937
• LogD (pH = 7.4): 1.4473495
• Log P: 1.4671588
• 摩尔折射率: 136.0833 cm^3
• 极化性: 46.338425 Å^3
• 极化表面积: 57.92 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: 0
• Log P: 2.68
• LOG S: -4.08
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4