N-({7-[3-(dimethylamino)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase编号: 350383
• 分子式: C27H30N4O2S
• 平均质量: 474.6177
• 单一同位素质量: 474.20894722
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C27H30N4O2S/c1-18-24(16-29-26(32)23-10-5-6-11-25(23)34-4)22-12-13-31(17-20(22)15-28-18)27(33)19-8-7-9-21(14-19)30(2)3/h5-11,14-15H,12-13,16-17H2,1-4H3,(H,29,32)
• InChIKey: KDMRUCXIPNNSOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(dimethylamino)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-({7-[3-(dimethylamino)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-({7-[3-(dimethylamino)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.358018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3062882
• LogD (pH = 7.4): 3.4815829
• Log P: 3.484348
• 摩尔折射率: 141.0618 cm^3
• 极化性: 52.38515 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -7.13
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4