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

• ChemBase编号: 347488
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: N1(C(=O)c2ccc(C(C)(C)C)cc2)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C2)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C25H28N4O2S/c1-16-21(12-28-23(30)22-13-26-15-32-22)20-9-10-29(14-18(20)11-27-16)24(31)17-5-7-19(8-6-17)25(2,3)4/h5-8,11,13,15H,9-10,12,14H2,1-4H3,(H,28,30)
• InChIKey: BGXZOCSZSBWMJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-tert-butylbenzoyl)-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-tert-butylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-{[7-(4-tert-butylbenzoyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9135764
• LogD (pH = 7.4): 3.0816998
• Log P: 3.0843756
• 摩尔折射率: 127.5327 cm^3
• 极化性: 47.76326 Å^3
• 极化表面积: 75.19 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: 3.64
• LOG S: -6.56
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5