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

• ChemBase编号: 398668
• 分子式: C21H19N5O2S2
• 平均质量: 437.53786
• 单一同位素质量: 437.09801687
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(c(CNC(=O)c3sccc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cccs1)CCN(C2)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C21H19N5O2S2/c1-13-16(10-23-19(27)18-3-2-7-29-18)15-4-5-25(11-14(15)9-22-13)20(28)17-12-26-6-8-30-21(26)24-17/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,23,27)
• InChIKey: ICQNFSMWPHHESF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-[(7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]thiophene-2-carboxamide
• 别名: N-{[7-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.066339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6959995
• LogD (pH = 7.4): 1.8641504
• Log P: 1.8668237
• 摩尔折射率: 127.8466 cm^3
• 极化性: 43.08219 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -6.15
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4