1-(cyclopropylmethyl)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 564844
• 分子式: C28H28N4O2S
• 平均质量: 484.61252
• 单一同位素质量: 484.19329716
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(nc(s1)C)C)C2)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccc(n2)C
• InChI: InChI=1S/C28H28N4O2S/c1-16-7-10-22-21(5-4-6-24(22)29-16)23-13-20-15-31(28(34)26-17(2)30-18(3)35-26)12-11-25(20)32(27(23)33)14-19-8-9-19/h4-7,10,13,19H,8-9,11-12,14-15H2,1-3H3
• InChIKey: CKCHGQXQRJEFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(2-methylquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-6-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-(2-methyl-5-quinolinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4872816
• LogD (pH = 7.4): 2.5097063
• Log P: 2.51
• 摩尔折射率: 138.5657 cm^3
• 极化性: 53.145935 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -6.94
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4