6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 358054
• 分子式: C27H26N4O3S
• 平均质量: 486.58534
• 单一同位素质量: 486.17256171
• SMILES: c1(C(=O)N2Cc3c(n(c(=O)c(c3)c3cc(OC)ccc3)Cc3ncccc3)CC2)c(nc(s1)C)C
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCc2n(c1=O)Cc1ccccn1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C27H26N4O3S/c1-17-25(35-18(2)29-17)27(33)30-12-10-24-20(15-30)14-23(19-7-6-9-22(13-19)34-3)26(32)31(24)16-21-8-4-5-11-28-21/h4-9,11,13-14H,10,12,15-16H2,1-3H3
• InChIKey: GAWAOCIYGUQJCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8536696
• LogD (pH = 7.4): 1.8707763
• Log P: 1.8709991
• 摩尔折射率: 136.5076 cm^3
• 极化性: 51.196964 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -5.52
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4