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

• ChemBase编号: 337492
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C2)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H25N5O2S/c1-15-20(11-26-22(29)21-12-24-14-31-21)19-8-9-28(13-17(19)10-25-15)23(30)16-4-6-18(7-5-16)27(2)3/h4-7,10,12,14H,8-9,11,13H2,1-3H3,(H,26,29)
• InChIKey: LPVGWSZBUVHKJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.540189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4726219
• LogD (pH = 7.4): 1.6446376
• Log P: 1.6473632
• 摩尔折射率: 123.2954 cm^3
• 极化性: 45.314255 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.84
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4