N-(2-{1-[2-(1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}quinolin-6-yl)acetamide

• ChemBase编号: 439413
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(n(ccn1)CCc1nccs1)c1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)c1nccn1CCc1nccs1
• InChI: InChI=1S/C19H17N5OS/c1-13(25)22-15-3-5-16-14(12-15)2-4-17(23-16)19-21-7-10-24(19)9-6-18-20-8-11-26-18/h2-5,7-8,10-12H,6,9H2,1H3,(H,22,25)
• InChIKey: LDYRAZZAXUSQMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[2-(1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{1-[2-(1,3-thiazol-2-yl)ethyl]imidazol-2-yl}quinolin-6-yl)acetamide
• 别名: N-(2-{1-[2-(1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}quinolin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.2738285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.57304
• LogD (pH = 7.4): 2.5778213
• Log P: 2.5778825
• 摩尔折射率: 111.2708 cm^3
• 极化性: 39.795746 Å^3
• 极化表面积: 72.7 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: 2.32
• LOG S: -3.83
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5