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

• ChemBase编号: 594142
• 分子式: C22H19N5O2S3
• 平均质量: 481.61356
• 单一同位素质量: 481.07008787
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1CCc2c(C1)cnc(c2CNC(=O)c1scnc1)C
• InChI: InChI=1S/C22H19N5O2S3/c1-13-16(8-25-20(28)19-9-23-12-32-19)15-4-5-27(10-14(15)7-24-13)22(29)17-11-31-21(26-17)18-3-2-6-30-18/h2-3,6-7,9,11-12H,4-5,8,10H2,1H3,(H,25,28)
• InChIKey: SWAVJZGMXPISGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({3-methyl-7-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-[(3-methyl-7-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-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): 2.2150834
• LogD (pH = 7.4): 2.383205
• Log P: 2.3858807
• 摩尔折射率: 135.6947 cm^3
• 极化性: 47.303104 Å^3
• 极化表面积: 88.08 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: 1
• Log P: 2.53
• LOG S: -6.17
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5